[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate

C31H36N4O2 — CID 71733626

IUPAC[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate
SMILESCc1nccn1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1
InChIInChI=1S/C31H36N4O2/c1-20-32-16-17-34(20)29(36)37-22-12-14-30(2)21(18-22)8-9-23-24-10-11-28(31(24,3)15-13-25(23)30)35-19-33-26-6-4-5-7-27(26)35/h4-8,11,16-17,19,22-25H,9-10,12-15,18H2,1-3H3/t22-,23-,24-,25-,30-,31-/m0/s1
InChIKeyASKGPBOJTJMOPH-HKSHTPPISA-N
MW496.66 g/mol
LogP7.01
Rot. Bonds2

About [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate

[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate (PubChem CID 71733626) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate
PubChem CID71733626
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate
SMILESCc1nccn1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1
InChIInChI=1S/C31H36N4O2/c1-20-32-16-17-34(20)29(36)37-22-12-14-30(2)21(18-22)8-9-23-24-10-11-28(31(24,3)15-13-25(23)30)35-19-33-26-6-4-5-7-27(26)35/h4-8,11,16-17,19,22-25H,9-10,12-15,18H2,1-3H3/t22-,23-,24-,25-,30-,31-/m0/s1
InChIKeyASKGPBOJTJMOPH-HKSHTPPISA-N
XLogP7.01
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate (CID 71733626) is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate is Cc1nccn1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate?
The InChIKey is ASKGPBOJTJMOPH-HKSHTPPISA-N. The full InChI is InChI=1S/C31H36N4O2/c1-20-32-16-17-34(20)29(36)37-22-12-14-30(2)21(18-22)8-9-23-24-10-11-28(31(24,3)15-13-25(23)30)35-19-33-26-6-4-5-7-27(26)35/h4-8,11,16-17,19,22-25H,9-10,12-15,18H2,1-3H3/t22-,23-,24-,25-,30-,31-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate?
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate has a molecular weight of 496.66 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylimidazole-1-carboxylate is sourced from PubChem (CID 71733626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).