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

C29H44O4 — CID 167110171

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

(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 167110171) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 167110171
• Molecular Formula: C29H44O4
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.32
• IUPAC Name: (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC1(C)C(O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC4[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H44O4/c1-25(2)21-8-11-28(5)18-7-10-26(3)13-14-27(4,24(32)33)16-19(26)17(18)15-20(30)23(28)29(21,6)12-9-22(25)31/h15,18-19,21-23,31H,7-14,16H2,1-6H3,(H,32,33)/t18?,19?,21-,22?,23?,26-,27-,28-,29-/m0/s1
• InChIKey: IIMAHZZXXZVHHR-WPEKWBNYSA-N
• XLogP: 6.02
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid (CID 167110171) is (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid is CC1(C)C(O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC4[C@]3(C)CC[C@@H]12.

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

The InChIKey is IIMAHZZXXZVHHR-WPEKWBNYSA-N. The full InChI is InChI=1S/C29H44O4/c1-25(2)21-8-11-28(5)18-7-10-26(3)13-14-27(4,24(32)33)16-19(26)17(18)15-20(30)23(28)29(21,6)12-9-22(25)31/h15,18-19,21-23,31H,7-14,16H2,1-6H3,(H,32,33)/t18?,19?,21-,22?,23?,26-,27-,28-,29-/m0/s1.

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

(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 456.67 g/mol, XLogP of 6.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 167110171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).