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

C29H46O4 — CID 162959281

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

(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 162959281) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 162959281
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@H]5CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1O
• InChI: InChI=1S/C29H46O4/c1-25(2)13-15-29(24(32)33)16-14-28(6)20(22(29)23(25)31)9-8-19-17-7-10-21(30)26(3,4)18(17)11-12-27(19,28)5/h9,17-19,21-23,30-31H,7-8,10-16H2,1-6H3,(H,32,33)/t17-,18+,19+,21-,22-,23-,27+,28+,29-/m0/s1
• InChIKey: YESPEDLYQLIECK-BAJFIHDHSA-N
• XLogP: 5.81
• 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	5.81
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 (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 162959281) is (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

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

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

The InChIKey is YESPEDLYQLIECK-BAJFIHDHSA-N. The full InChI is InChI=1S/C29H46O4/c1-25(2)13-15-29(24(32)33)16-14-28(6)20(22(29)23(25)31)9-8-19-17-7-10-21(30)26(3,4)18(17)11-12-27(19,28)5/h9,17-19,21-23,30-31H,7-8,10-16H2,1-6H3,(H,32,33)/t17-,18+,19+,21-,22-,23-,27+,28+,29-/m0/s1.

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

(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 458.68 g/mol, XLogP of 5.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,12a,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 162959281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).