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

C30H46O4 — CID 90732744

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

(1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 90732744) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 90732744
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(CC[C@]43C)C(C)(C)C(=O)C[C@@H]5O)[C@H]12
• InChI: InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,23+,24+,27-,28-,29+,30+/m1/s1
• InChIKey: VAIFTDFOMOPAOK-WQGMHPPGSA-N
• XLogP: 6.27
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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 (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 90732744) is (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

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

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

The InChIKey is VAIFTDFOMOPAOK-WQGMHPPGSA-N. The full InChI is InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,23+,24+,27-,28-,29+,30+/m1/s1.

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

(1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aS,6aS,6bR,12S,12aR,14bS)-12-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 90732744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).