ChemFOnt: Showing chemical card for [(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid (CFc000108120)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:18 UTC

Chemfont ID

CFc000108120

Molecule Identification

Common Name

[(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid

Definition

[(1r,16z,24e,26e,28z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (1r,16z,24e,26e,28z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,4,10,14,20-hexone. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1R,16Z,24E,26E,28Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonate	Generator
[(1R,16Z,24E,26E,28Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulphonate	Generator
[(1R,16Z,24E,26E,28Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulphonic acid	Generator
[(1R,16Z,24E,26E,28Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonate	Generator
[(1R,16Z,24E,26E,28Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulphonate	Generator
[(1R,16Z,24E,26E,28Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₁H₇₉NO₁₇S

Average Molecular Weight

1010.24

Monoisotopic Molecular Weight

1009.506871262

IUPAC Name

[(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4lambda5-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid

Traditional Name

[(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4lambda5-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

[H]/C1=C(/[H])\C(\[H])=C(C)/C([H])(CC2([H])CCC([H])(C)[C@@](O)(O2)C(=O)C(=O)N2(=O)CCCCC2([H])C(=O)OC([H])(CC(=O)C([H])(C)\C([H])=C(C)/C([H])(OS(O)(=O)=O)C([H])(OC)C(=O)C([H])(C)CC([H])(C)\C([H])=C\1/[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC)OC

InChI Identifier

InChI=1S/C51H79NO17S/c1-30-16-12-11-13-17-31(2)42(64-8)28-38-21-19-36(7)51(59,68-38)48(56)49(57)52(60)23-15-14-18-39(52)50(58)67-43(33(4)26-37-20-22-40(53)44(27-37)65-9)29-41(54)32(3)25-35(6)46(69-70(61,62)63)47(66-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,59H,14-15,18-24,26-29H2,1-10H3,(H,61,62,63)/b13-11+,16-12+,31-17-,35-25-/t30?,32?,33?,34?,36?,37?,38?,39?,40?,42?,43?,44?,46?,47?,51-,52?/m1/s1

InChI Key

KDIFTGRHFQBXBF-QFKQAWPMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Cyclohexanol
Oxane
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Trisubstituted n-oxide
Organoheterocyclic compound
Azacycle
Oxacycle
Dialkyl ether
Ether
N-oxide
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127711)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	2.09	ALOGPS
logP	5.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	262.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	263.1 m³·mol⁻¹	ChemAxon
Polarizability	106.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0127711

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086572

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834047

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid (CFc000108120)

MOL for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

3D MOL for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

3D SDF for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

3D-SDF for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

PDB for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

3D PDB for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

SMILES for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

INCHI for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

Structure for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)

3D Structure for CFc000108120 ([(1R,16Z,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,4,10,14,20-hexaoxo-11,36-dioxa-4λ⁵-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-18-yl]oxidanesulfonic acid)