ChemFOnt: Showing chemical card for 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (CFc000156011)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:43 UTC

Chemfont ID

CFc000156011

Molecule Identification

Common Name

11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Definition

Based on a literature review very few articles have been published on 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-Hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
11-Hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulphooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
11-Hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulphooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₀H₄₆O₉S

Average Molecular Weight

582.75

Monoisotopic Molecular Weight

582.286254235

IUPAC Name

11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-3,4,5,6,7,8a,10,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OS(O)(=O)=O)C(C)(CO)C5C(=O)CC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H46O9S/c1-25(2)9-11-30(24(34)35)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(39-40(36,37)38)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18,20-23,31,33H,8-16H2,1-6H3,(H,34,35)(H,36,37,38)

InChI Key

BVJLAZGABIMAAD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	1.48	ALOGPS
logP	1.92	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.42 m³·mol⁻¹	ChemAxon
Polarizability	61.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0175603

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 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (CFc000156011)

MOL for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D MOL for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D SDF for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D-SDF for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

PDB for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D PDB for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

SMILES for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

INCHI for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

Structure for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D Structure for CFc000156011 (11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)