(3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

C29H46O3 — CID 142180874

About (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

(3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid (PubChem CID 142180874) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
• PubChem CID: 142180874
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
• SMILES: C[C@H]1CCC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C29H46O3/c1-18-8-7-13-25(2)16-17-27(4)19(23(18)25)9-10-20-26(3)14-12-22(30)29(6,24(31)32)21(26)11-15-28(20,27)5/h9,18,20-23,30H,7-8,10-17H2,1-6H3,(H,31,32)/t18-,20+,21+,22+,23-,25+,26+,27+,28+,29+/m0/s1
• InChIKey: CNGDVWLZJDCMQJ-FJNSSOCMSA-N
• XLogP: 6.84
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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 (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?

The IUPAC name of (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid (CID 142180874) is (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid.

What is the SMILES notation for (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?

The canonical SMILES for (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid is C[C@H]1CCC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?

The InChIKey is CNGDVWLZJDCMQJ-FJNSSOCMSA-N. The full InChI is InChI=1S/C29H46O3/c1-18-8-7-13-25(2)16-17-27(4)19(23(18)25)9-10-20-26(3)14-12-22(30)29(6,24(31)32)21(26)11-15-28(20,27)5/h9,18,20-23,30H,7-8,10-17H2,1-6H3,(H,31,32)/t18-,20+,21+,22+,23-,25+,26+,27+,28+,29+/m0/s1.

What are the key properties of (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid?

(3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid has a molecular weight of 442.68 g/mol, XLogP of 6.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,4aR,6aR,6bS,8aR,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 142180874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).