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

C31H50O4 — CID 91559260

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

(1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 91559260) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 91559260
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CO[C@H]1CC(C)(C)C2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC(O)[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1
• InChI: InChI=1S/C31H50O4/c1-18-15-24(32)31(26(33)34)14-13-29(6)21(25(31)19(18)2)9-10-23-28(5)17-20(35-8)16-27(3,4)22(28)11-12-30(23,29)7/h9,18-20,22-25,32H,10-17H2,1-8H3,(H,33,34)/t18-,19+,20+,22?,23-,24?,25+,28+,29-,30-,31-/m1/s1
• InChIKey: YEFKCXLYROMOSL-HWLMNEOFSA-N
• XLogP: 6.71
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 91559260) is (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CO[C@H]1CC(C)(C)C2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC(O)[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1.

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

The InChIKey is YEFKCXLYROMOSL-HWLMNEOFSA-N. The full InChI is InChI=1S/C31H50O4/c1-18-15-24(32)31(26(33)34)14-13-29(6)21(25(31)19(18)2)9-10-23-28(5)17-20(35-8)16-27(3,4)22(28)11-12-30(23,29)7/h9,18-20,22-25,32H,10-17H2,1-8H3,(H,33,34)/t18-,19+,20+,22?,23-,24?,25+,28+,29-,30-,31-/m1/s1.

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

(1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 486.74 g/mol, XLogP of 6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,11S,12aS,14bS)-4-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 91559260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).