(1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C30H48O4 — CID 70918316

About (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 70918316) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 70918316
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)CC(C)(C)C5CC[C@]43C)[C@@H]2[C@]1(C)O
• InChI: InChI=1S/C30H48O4/c1-18-10-13-30(24(32)33)15-14-27(5)20(23(30)29(18,7)34)8-9-22-26(4)17-19(31)16-25(2,3)21(26)11-12-28(22,27)6/h8,18-19,21-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23-,26+,27-,28-,29-,30+/m1/s1
• InChIKey: VOYSAWRRMGVXGW-PJPWIJGDSA-N
• XLogP: 6.20
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 70918316) is (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)CC(C)(C)C5CC[C@]43C)[C@@H]2[C@]1(C)O.

What is the InChIKey of (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is VOYSAWRRMGVXGW-PJPWIJGDSA-N. The full InChI is InChI=1S/C30H48O4/c1-18-10-13-30(24(32)33)15-14-27(5)20(23(30)29(18,7)34)8-9-22-26(4)17-19(31)16-25(2,3)21(26)11-12-28(22,27)6/h8,18-19,21-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23-,26+,27-,28-,29-,30+/m1/s1.

What are the key properties of (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4aS,6aS,6bR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 70918316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).