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

C29H44O4 — CID 167085602

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

(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 167085602) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 167085602
• Molecular Formula: C29H44O4
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.32
• IUPAC Name: (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC1C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C29H44O4/c1-17-18-7-10-29(6)23(27(18,4)9-8-21(17)30)22(31)15-19-20-16-26(3,24(32)33)12-11-25(20,2)13-14-28(19,29)5/h15,17-18,20-21,23,30H,7-14,16H2,1-6H3,(H,32,33)/t17?,18?,20-,21-,23?,25+,26-,27-,28+,29+/m0/s1
• InChIKey: MELKVMGSAPBWQE-SIFWYFBWSA-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,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid (CID 167085602) is (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid is CC1C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.

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

The InChIKey is MELKVMGSAPBWQE-SIFWYFBWSA-N. The full InChI is InChI=1S/C29H44O4/c1-17-18-7-10-29(6)23(27(18,4)9-8-21(17)30)22(31)15-19-20-16-26(3,24(32)33)12-11-25(20,2)13-14-28(19,29)5/h15,17-18,20-21,23,30H,7-14,16H2,1-6H3,(H,32,33)/t17?,18?,20-,21-,23?,25+,26-,27-,28+,29+/m0/s1.

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

(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-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,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 167085602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).