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

C29H46O4 — CID 91411682

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

(2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 91411682) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 91411682
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(O)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C29H46O4/c1-24(2)20-9-12-28(6)21(26(20,4)11-10-22(24)30)8-7-18-19-17-25(3,33)13-15-29(19,23(31)32)16-14-27(18,28)5/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20?,21-,22+,25-,26+,27-,28-,29+/m1/s1
• InChIKey: OLTNYMHTOUJXPV-WTPSIPHSSA-N
• XLogP: 5.96
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
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 (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 91411682) is (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(O)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.

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

The InChIKey is OLTNYMHTOUJXPV-WTPSIPHSSA-N. The full InChI is InChI=1S/C29H46O4/c1-24(2)20-9-12-28(6)21(26(20,4)11-10-22(24)30)8-7-18-19-17-25(3,33)13-15-29(19,23(31)32)16-14-27(18,28)5/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20?,21-,22+,25-,26+,27-,28-,29+/m1/s1.

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

(2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 458.68 g/mol, XLogP of 5.96, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 91411682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).