ChemFOnt: Showing chemical card for [(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid (CFc000120517)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:43 UTC

Chemfont ID

CFc000120517

Molecule Identification

Common Name

[(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1,.1,.1,.1,.1,.0,]tritetraconta-8,10-dien-28-yl]oxidanesulfonate	Generator
[(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1,.1,.1,.1,.1,.0,]tritetraconta-8,10-dien-28-yl]oxidanesulphonate	Generator
[(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1,.1,.1,.1,.1,.0,]tritetraconta-8,10-dien-28-yl]oxidanesulphonic acid	Generator
[(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonate	Generator
[(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulphonate	Generator
[(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₇H₇₀O₁₇S

Average Molecular Weight

939.12

Monoisotopic Molecular Weight

938.433371968

IUPAC Name

[(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(OS(O)(=O)=O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3

InChI Identifier

InChI=1S/C47H70O17S/c1-26-10-11-32-34(22-37(56-32)47(51)39(49)28(3)14-20-55-47)57-41(50)29(4)31-9-8-15-45(58-31)17-12-33(59-45)40(63-65(52,53)54)44(7)24-30(48)38(62-44)35-25-43(6)18-19-46(60-35,64-43)36-13-16-42(5,61-36)23-27(2)21-26/h10-11,21,27-29,31-40,49,51H,8-9,12-20,22-25H2,1-7H3,(H,52,53,54)/b11-10-,26-21-

InChI Key

WCPXDVXGLMIOBK-QSCLRLNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Pectenotoxins and derivatives

Direct Parent

Pectenotoxins and derivatives

Alternative Parents

Substituents

Pectenotoxin fragment
Ketal
Oxepane
Meta-dioxane
Oxane
3-furanone
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Ketone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140108)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	1.36	ALOGPS
logP	3.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	221.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	231.08 m³·mol⁻¹	ChemAxon
Polarizability	97.01 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0140108

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 [(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid (CFc000120517)

MOL for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

3D MOL for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

3D SDF for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

3D-SDF for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

PDB for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

3D PDB for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

SMILES for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

INCHI for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

Structure for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)

3D Structure for CFc000120517 ([(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-dien-28-yl]oxidanesulfonic acid)