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

C30H44O7 — CID 10481676

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

(2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 10481676) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 10481676
• Molecular Formula: C30H44O7
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.31
• IUPAC Name: (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]2C1
• InChI: InChI=1S/C30H44O7/c1-26(25(36)37-5)12-13-30(24(34)35)11-8-18-17(19(30)14-26)6-7-21-27(18,2)10-9-22-28(21,3)15-20(32)23(33)29(22,4)16-31/h6,16,18-23,32-33H,7-15H2,1-5H3,(H,34,35)/t18-,19-,20+,21+,22-,23+,26+,27+,28-,29+,30-/m1/s1
• InChIKey: BNJGZAKMNQHVMA-DXNNNTNOSA-N
• XLogP: 4.15
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 10481676) is (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]2C1.

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

The InChIKey is BNJGZAKMNQHVMA-DXNNNTNOSA-N. The full InChI is InChI=1S/C30H44O7/c1-26(25(36)37-5)12-13-30(24(34)35)11-8-18-17(19(30)14-26)6-7-21-27(18,2)10-9-22-28(21,3)15-20(32)23(33)29(22,4)16-31/h6,16,18-23,32-33H,7-15H2,1-5H3,(H,34,35)/t18-,19-,20+,21+,22-,23+,26+,27+,28-,29+,30-/m1/s1.

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

(2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 516.68 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6aS,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6b,9,12a-tetramethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 10481676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).