[(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

C40H65NO4 — CID 91369388

About [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

[(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 91369388) has the molecular formula C40H65NO4 and a molecular weight of 623.96 g/mol. Its IUPAC name is [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
• PubChem CID: 91369388
• Molecular Formula: C40H65NO4
• Molecular Weight: 623.96 g/mol
• Exact Mass: 623.49
• IUPAC Name: [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
• SMILES: CCCCCCC(C)C1CCC2C3CCC4C[C@H](OC(=O)C5CCC(n6c(O)c(C)c(C)c6O)CC5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C40H65NO4/c1-7-8-9-10-11-25(2)33-18-19-34-32-17-14-29-24-31(20-22-39(29,5)35(32)21-23-40(33,34)6)45-38(44)28-12-15-30(16-13-28)41-36(42)26(3)27(4)37(41)43/h25,28-35,42-43H,7-24H2,1-6H3/t25?,28?,29?,30?,31-,32?,33?,34?,35?,39?,40?/m1/s1
• InChIKey: AEVBVUBLHVBMIL-XIVMNKHWSA-N
• XLogP: 10.42
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.96
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?

The IUPAC name of [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (CID 91369388) is [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?

The canonical SMILES for [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is CCCCCCC(C)C1CCC2C3CCC4C[C@H](OC(=O)C5CCC(n6c(O)c(C)c(C)c6O)CC5)CCC4(C)C3CCC12C.

What is the InChIKey of [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?

The InChIKey is AEVBVUBLHVBMIL-XIVMNKHWSA-N. The full InChI is InChI=1S/C40H65NO4/c1-7-8-9-10-11-25(2)33-18-19-34-32-17-14-29-24-31(20-22-39(29,5)35(32)21-23-40(33,34)6)45-38(44)28-12-15-30(16-13-28)41-36(42)26(3)27(4)37(41)43/h25,28-35,42-43H,7-24H2,1-6H3/t25?,28?,29?,30?,31-,32?,33?,34?,35?,39?,40?/m1/s1.

What are the key properties of [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?

[(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 623.96 g/mol, XLogP of 10.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91369388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).