ChemFOnt: Showing chemical card for {[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid (CFc000160014)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:19 UTC

Chemfont ID

CFc000160014

Molecule Identification

Common Name

{[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid

Definition

{[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on {[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonate	Generator
{[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulphonate	Generator
{[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₂₀H₃₂O₅S

Average Molecular Weight

384.53

Monoisotopic Molecular Weight

384.197045304

IUPAC Name

{[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid

Traditional Name

[4a-(hydroxymethyl)-7-isopropyl-1-methyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=CCC3C(C)(COS(O)(=O)=O)CCCC3(CO)C2CC1

InChI Identifier

InChI=1S/C20H32O5S/c1-14(2)15-5-7-17-16(11-15)6-8-18-19(3,13-25-26(22,23)24)9-4-10-20(17,18)12-21/h6,11,14,17-18,21H,4-5,7-10,12-13H2,1-3H3,(H,22,23,24)

InChI Key

SQQXZZDFCNNZKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.027 g/L	ALOGPS
logP	0.47	ALOGPS
logP	1.97	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.04 m³·mol⁻¹	ChemAxon
Polarizability	42.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179606

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 {[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid (CFc000160014)

MOL for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

3D MOL for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

3D SDF for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

3D-SDF for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

PDB for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

3D PDB for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

SMILES for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

INCHI for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

Structure for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)

3D Structure for CFc000160014 ({[4a-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]methoxy}sulfonic acid)