[(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

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] 1,2,4-triazole-1-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)n3cncn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=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
InChIKeyGIXXZKHGNJCPBI-QAKRQNAOSA-N
MW483.62 g/mol
LogP6.09
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] 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 CID71733710
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
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
SMILESC[C@]12CC[C@H](OC(=O)n3cncn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=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
InChIKeyGIXXZKHGNJCPBI-QAKRQNAOSA-N
XLogP6.09
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 1,2,4-triazole-1-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] 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).