2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C29H44O6 — CID 85355544

IUPAC2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)CCC2C(O)C(=O)C3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1
InChIInChI=1S/C29H44O6/c1-25(2)11-9-15-16(13-25)17-7-8-19-26(3)14-18(30)22(32)28(5,24(34)35)20(26)10-12-27(19,4)29(17,6)23(33)21(15)31/h7,15-16,18-22,30-32H,8-14H2,1-6H3,(H,34,35)
InChIKeyPSSJSAXYGICONF-UHFFFAOYSA-N
MW488.67 g/mol
LogP3.96
Rot. Bonds1

About 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 85355544) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID85355544
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCC1(C)CCC2C(O)C(=O)C3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1
InChIInChI=1S/C29H44O6/c1-25(2)11-9-15-16(13-25)17-7-8-19-26(3)14-18(30)22(32)28(5,24(34)35)20(26)10-12-27(19,4)29(17,6)23(33)21(15)31/h7,15-16,18-22,30-32H,8-14H2,1-6H3,(H,34,35)
InChIKeyPSSJSAXYGICONF-UHFFFAOYSA-N
XLogP3.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,6aR,6bR,8aS,11R,12R,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 172883519
(1R,2R,4aR,4bR,8S,8aR)-8-ethyl-2-hydroxy-1,4a,8,8a-tetramethyl-7-[(1R,2R)-2,5,5-trimethylcyclohexyl]-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 157217178
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
(5S,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-5-carboxylic acid
CID 70675371
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(2R,3S,4R,6aR,6bS,8aS,11R,12R,14aR,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,14aR,14bR)-8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 11412098
3-(8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl)oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 72784515
(2R,3S,4R,6aR,6bS,8aS,11R,12R,14aR,14bR)-3-[(2R,3S,4R,6aR,6bS,8aS,11R,12R,14aR,14bR)-8a-carboxy-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 11286168

Frequently Asked Questions

What is the IUPAC name of 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 85355544) is 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1(C)CCC2C(O)C(=O)C3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.
What is the InChIKey of 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is PSSJSAXYGICONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6/c1-25(2)11-9-15-16(13-25)17-7-8-19-26(3)14-18(30)22(32)28(5,24(34)35)20(26)10-12-27(19,4)29(17,6)23(33)21(15)31/h7,15-16,18-22,30-32H,8-14H2,1-6H3,(H,34,35).
What are the key properties of 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 488.67 g/mol, XLogP of 3.96, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-7-oxo-1,2,3,4a,5,6,8,8a,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 85355544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).