ChemFOnt: Showing chemical card for {2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonic acid (CFc000120512)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:42 UTC

Chemfont ID

CFc000120512

Molecule Identification

Common Name

{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonate	Generator
{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulphonate	Generator
{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulphonic acid	Generator
{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonate	Generator
{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulphonate	Generator
{2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₇H₇₀O₁₈S

Average Molecular Weight

955.12

Monoisotopic Molecular Weight

954.428286588

IUPAC Name

{2-hydroxy-2-[(8E,10E)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-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(CO)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1OS(O)(=O)=O)O2)O3

InChI Identifier

InChI=1S/C47H70O18S/c1-26-9-10-32-34(21-37(57-32)47(52)40(64-66(53,54)55)28(3)13-19-56-47)58-41(51)29(4)31-8-7-14-45(59-31)16-11-33(60-45)39(50)43(6)23-30(49)38(63-43)35-24-44(25-48)17-18-46(61-35,65-44)36-12-15-42(5,62-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50,52H,7-8,11-19,21-25H2,1-6H3,(H,53,54,55)/b10-9-,26-20-

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140103)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.94	ALOGPS
logP	2.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	241.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	232.63 m³·mol⁻¹	ChemAxon
Polarizability	97.66 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

HMDB0140103

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

MOL for CFc000120512 ({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonic acid)

PDB for CFc000120512 ({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000120512 ({2-hydroxy-2-[(8Z,10Z)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-14-yl]-4-methyloxan-3-yl}oxidanesulfonic acid)