(3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid

C30H46O7 — CID 90736703

About (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid

(3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid (PubChem CID 90736703) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid
• PubChem CID: 90736703
• Molecular Formula: C30H46O7
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.32
• IUPAC Name: (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C(=O)O)C5(O)CC[C@]43C)[C@H]2[C@@H]1O
• InChI: InChI=1S/C30H46O7/c1-24(2)11-14-29(23(35)36)15-12-25(3)17(20(29)21(24)32)7-8-18-26(25,4)13-16-30(37)27(18,5)10-9-19(31)28(30,6)22(33)34/h7,18-21,31-32,37H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20-,21-,25+,26+,27+,28?,29-,30?/m0/s1
• InChIKey: AQSIWGWXAFVRKV-LMHLXKBWSA-N
• XLogP: 4.38
• TPSA: 135.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid?

The IUPAC name of (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid (CID 90736703) is (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid.

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

The canonical SMILES for (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C(=O)O)C5(O)CC[C@]43C)[C@H]2[C@@H]1O.

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

The InChIKey is AQSIWGWXAFVRKV-LMHLXKBWSA-N. The full InChI is InChI=1S/C30H46O7/c1-24(2)11-14-29(23(35)36)15-12-25(3)17(20(29)21(24)32)7-8-18-26(25,4)13-16-30(37)27(18,5)10-9-19(31)28(30,6)22(33)34/h7,18-21,31-32,37H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20-,21-,25+,26+,27+,28?,29-,30?/m0/s1.

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

(3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 4.38, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6aR,6bS,8aR,12S,12aR,14aS,14bR)-3,4a,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid is sourced from PubChem (CID 90736703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).