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

C31H35N3O2 — CID 160943787

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

[(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate (PubChem CID 160943787) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
• PubChem CID: 160943787
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
• SMILES: C[C@]12CC[C@H](OC(=O)n3ccnc3)CC1=CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12
• InChI: InChI=1S/C31H35N3O2/c1-30-14-11-23(36-29(35)33-18-16-32-20-33)19-22(30)7-8-24-25-9-10-28(31(25,2)15-12-26(24)30)34-17-13-21-5-3-4-6-27(21)34/h3-7,10,13,16-18,20,23-26H,8-9,11-12,14-15,19H2,1-2H3/t23-,24?,25?,26?,30-,31-/m0/s1
• InChIKey: JLQJSPCCPFTEJP-MJTLHZCXSA-N
• XLogP: 7.30
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
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,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

The IUPAC name of [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate (CID 160943787) is [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

The canonical SMILES for [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate is C[C@]12CC[C@H](OC(=O)n3ccnc3)CC1=CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12.

What is the InChIKey of [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

The InChIKey is JLQJSPCCPFTEJP-MJTLHZCXSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-30-14-11-23(36-29(35)33-18-16-32-20-33)19-22(30)7-8-24-25-9-10-28(31(25,2)15-12-26(24)30)34-17-13-21-5-3-4-6-27(21)34/h3-7,10,13,16-18,20,23-26H,8-9,11-12,14-15,19H2,1-2H3/t23-,24?,25?,26?,30-,31-/m0/s1.

What are the key properties of [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate?

[(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 160943787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).