(2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid

C30H48O3 — CID 10321843

About (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid

(2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid (PubChem CID 10321843) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid
• PubChem CID: 10321843
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid
• SMILES: C[C@@H]1CCC2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C2C1C(=O)O
• InChI: InChI=1S/C30H48O3/c1-18-10-13-27(4)16-17-29(6)19(24(27)23(18)25(32)33)8-9-21-28(5)14-12-22(31)26(2,3)20(28)11-15-30(21,29)7/h8,18,20-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,20?,21?,22?,23?,24?,27?,28+,29-,30-/m1/s1
• InChIKey: FGVWTUYHPXJYGT-POLRRFGDSA-N
• XLogP: 7.09
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid?

The IUPAC name of (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid (CID 10321843) is (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid.

What is the SMILES notation for (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid?

The canonical SMILES for (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid is C[C@@H]1CCC2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C2C1C(=O)O.

What is the InChIKey of (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid?

The InChIKey is FGVWTUYHPXJYGT-POLRRFGDSA-N. The full InChI is InChI=1S/C30H48O3/c1-18-10-13-27(4)16-17-29(6)19(24(27)23(18)25(32)33)8-9-21-28(5)14-12-22(31)26(2,3)20(28)11-15-30(21,29)7/h8,18,20-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,20?,21?,22?,23?,24?,27?,28+,29-,30-/m1/s1.

What are the key properties of (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid?

(2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid is sourced from PubChem (CID 10321843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).