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

C29H44O3 — CID 163676868

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

(2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 163676868) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 163676868
• Molecular Formula: C29H44O3
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.33
• IUPAC Name: (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,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)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,18,20-22H,8-17H2,1-6H3,(H,31,32)/t18-,20?,21?,22?,26-,27+,28+,29-/m0/s1
• InChIKey: JHKRKHNSLTZOLR-KEOCWSRQSA-N
• XLogP: 7.05
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
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 (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 163676868) is (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-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 (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,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)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1.

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

The InChIKey is JHKRKHNSLTZOLR-KEOCWSRQSA-N. The full InChI is InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,18,20-22H,8-17H2,1-6H3,(H,31,32)/t18-,20?,21?,22?,26-,27+,28+,29-/m0/s1.

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

(2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-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 440.67 g/mol, XLogP of 7.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-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 163676868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).