[(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] 1,2,4-triazole-1-carboxylate

C₂₉H₃₃N₅O₂ — CID 71733710

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] 1,2,4-triazole-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] 1,2,4-triazole-1-carboxylate (PubChem CID 71733710) has the molecular formula C₂₉H₃₃N₅O₂ and a molecular weight of 483.62 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] 1,2,4-triazole-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] 1,2,4-triazole-1-carboxylate
• PubChem CID: 71733710
• Molecular Formula: C₂₉H₃₃N₅O₂
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.26
• 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] 1,2,4-triazole-1-carboxylate
• SMILES: C[C@]12CC[C@H](OC(=O)n3cncn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
• InChI: InChI=1S/C29H33N5O2/c1-28-13-11-20(36-27(35)34-17-30-16-32-34)15-19(28)7-8-21-22-9-10-26(29(22,2)14-12-23(21)28)33-18-31-24-5-3-4-6-25(24)33/h3-7,10,16-18,20-23H,8-9,11-15H2,1-2H3/t20-,21-,22-,23-,28-,29-/m0/s1
• InChIKey: GIXXZKHGNJCPBI-QAKRQNAOSA-N
• XLogP: 6.09
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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] 1,2,4-triazole-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] 1,2,4-triazole-1-carboxylate (CID 71733710) 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] 1,2,4-triazole-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] 1,2,4-triazole-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] 1,2,4-triazole-1-carboxylate is C[C@]12CC[C@H](OC(=O)n3cncn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.

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] 1,2,4-triazole-1-carboxylate?

The InChIKey is GIXXZKHGNJCPBI-QAKRQNAOSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-28-13-11-20(36-27(35)34-17-30-16-32-34)15-19(28)7-8-21-22-9-10-26(29(22,2)14-12-23(21)28)33-18-31-24-5-3-4-6-25(24)33/h3-7,10,16-18,20-23H,8-9,11-15H2,1-2H3/t20-,21-,22-,23-,28-,29-/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] 1,2,4-triazole-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] 1,2,4-triazole-1-carboxylate has a molecular weight of 483.62 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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] 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 71733710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71733710 — identifiers, structure, computed properties (public domain)

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