ChemFOnt: Showing chemical card for ({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid (CFc000139328)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:55 UTC

Chemfont ID

CFc000139328

Molecule Identification

Common Name

({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid

Definition

({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on ({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({6-[(4E,7ar)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonate	Generator
({6-[(4E,7ar)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulphonate	Generator
({6-[(4E,7ar)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₂₇H₄₂O₆S

Average Molecular Weight

494.69

Monoisotopic Molecular Weight

494.270210246

IUPAC Name

({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid

Traditional Name

{6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C1/CCC[C@@]2(C)C1([H])CCC2([H])C([H])(C)CCC([H])(OS(O)(=O)=O)C(C)(C)O)=C1/CC(=O)CCC1=C

InChI Identifier

InChI=1S/C27H42O6S/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(26(3,4)29)33-34(30,31)32/h10-11,19,23-25,29H,1,6-9,12-17H2,2-5H3,(H,30,31,32)/b20-10+,21-11-/t19?,23?,24?,25?,27-/m1/s1

InChI Key

IDAJWWOBUIXTOM-LIYQTJAJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tertiary alcohol
Ketone
Cyclic ketone
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	1.98	ALOGPS
logP	3.64	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.39 m³·mol⁻¹	ChemAxon
Polarizability	56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0158920

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 ({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid (CFc000139328)

MOL for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

3D MOL for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

3D SDF for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

3D-SDF for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

PDB for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

3D PDB for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

SMILES for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

INCHI for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

Structure for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)

3D Structure for CFc000139328 (({6-[(4E,7aR)-7a-methyl-4-{2-[(1Z)-2-methylidene-5-oxocyclohexylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-yl}oxy)sulfonic acid)