[(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] pyridine-2-carboxylate

C32H35N3O2 — CID 71735005

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] pyridine-2-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)c3ccccn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C32H35N3O2/c1-31-16-14-22(37-30(36)27-8-5-6-18-33-27)19-21(31)10-11-23-24-12-13-29(32(24,2)17-15-25(23)31)35-20-34-26-7-3-4-9-28(26)35/h3-10,13,18,20,22-25H,11-12,14-17,19H2,1-2H3/t22-,23-,24-,25-,31-,32-/m0/s1
InChIKeyZTJIFUGWJZMNBX-DUSOHEFJSA-N
MW493.65 g/mol
LogP7.07
Rot. Bonds3

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] pyridine-2-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] pyridine-2-carboxylate (PubChem CID 71735005) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 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] pyridine-2-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] pyridine-2-carboxylate
PubChem CID71735005
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
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] pyridine-2-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)c3ccccn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C32H35N3O2/c1-31-16-14-22(37-30(36)27-8-5-6-18-33-27)19-21(31)10-11-23-24-12-13-29(32(24,2)17-15-25(23)31)35-20-34-26-7-3-4-9-28(26)35/h3-10,13,18,20,22-25H,11-12,14-17,19H2,1-2H3/t22-,23-,24-,25-,31-,32-/m0/s1
InChIKeyZTJIFUGWJZMNBX-DUSOHEFJSA-N
XLogP7.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] pyridine-2-carboxylate with MolForge

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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] pyridine-2-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] pyridine-2-carboxylate (CID 71735005) 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] pyridine-2-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] pyridine-2-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] pyridine-2-carboxylate is C[C@]12CC[C@H](OC(=O)c3ccccn3)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] pyridine-2-carboxylate?
The InChIKey is ZTJIFUGWJZMNBX-DUSOHEFJSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-31-16-14-22(37-30(36)27-8-5-6-18-33-27)19-21(31)10-11-23-24-12-13-29(32(24,2)17-15-25(23)31)35-20-34-26-7-3-4-9-28(26)35/h3-10,13,18,20,22-25H,11-12,14-17,19H2,1-2H3/t22-,23-,24-,25-,31-,32-/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] pyridine-2-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] pyridine-2-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] pyridine-2-carboxylate is sourced from PubChem (CID 71735005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).