ChemFOnt: Showing chemical card for 2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid (CFc000125993)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:03 UTC

Chemfont ID

CFc000125993

Molecule Identification

Common Name

Definition

2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetate	Generator

Chemical Formula

C₅₃H₈₁NO₁₅

Average Molecular Weight

972.223

Monoisotopic Molecular Weight

971.560620912

IUPAC Name

2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid

Traditional Name

[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

[H]/C1=C(/[H])\C(\[H])=C(C)/C([H])(CC2([H])CCC([H])(C)[C@](O)(O2)C(=O)C(=O)N2CCCCC2([H])C(=O)OC([H])(CC(=O)C([H])(C)\C([H])=C(C)/C([H])(O)C([H])(OC)C(=O)C([H])(C)CC([H])(C)\C([H])=C\1/[H])C([H])(C)CC1([H])CCC([H])(OCC(O)=O)C([H])(C1)OC)OC

InChI Identifier

InChI=1S/C53H81NO15/c1-31-16-12-11-13-17-32(2)43(64-8)28-39-21-19-37(7)53(63,69-39)50(60)51(61)54-23-15-14-18-40(54)52(62)68-44(34(4)26-38-20-22-42(45(27-38)65-9)67-30-46(56)57)29-41(55)33(3)25-36(6)48(59)49(66-10)47(58)35(5)24-31/h11-13,16-17,25,31,33-35,37-40,42-45,48-49,59,63H,14-15,18-24,26-30H2,1-10H3,(H,56,57)/b13-11+,16-12+,32-17-,36-25-/t31?,33?,34?,35?,37?,38?,39?,40?,42?,43?,44?,45?,48?,49?,53-/m0/s1

InChI Key

KFBWTENDLBARDY-BGMCFSLFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Oxane
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Secondary alcohol
Cyclic ketone
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Oxacycle
Carboxylic acid
Dialkyl ether
Ether
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145584)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.68	ALOGPS
logP	7.57	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	221.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	261.5 m³·mol⁻¹	ChemAxon
Polarizability	106.37 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

HMDB0145584

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid (CFc000125993)

MOL for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

3D MOL for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

3D SDF for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

3D-SDF for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

PDB for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

3D PDB for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

SMILES for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

INCHI for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

Structure for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)

3D Structure for CFc000125993 (2-[(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxy]acetic acid)