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

C30H48O2 — CID 15756452

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

(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 15756452) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 15756452
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC1(C)CCC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H48O2/c1-25(2)12-8-13-28(5)22(25)11-14-30(7)23(28)10-9-20-21-19-27(4,24(31)32)16-15-26(21,3)17-18-29(20,30)6/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
• InChIKey: BSRBYCQHNQFDJM-YFNWQLNCSA-N
• XLogP: 8.26
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 15756452) is (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC1(C)CCC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is BSRBYCQHNQFDJM-YFNWQLNCSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)12-8-13-28(5)22(25)11-14-30(7)23(28)10-9-20-21-19-27(4,24(31)32)16-15-26(21,3)17-18-29(20,30)6/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23+,26+,27-,28-,29+,30+/m0/s1.

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

(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 440.71 g/mol, XLogP of 8.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 15756452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).