(3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H36N2O — CID 71734668

IUPAC(3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cc2ncn(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2cc1C
InChIInChI=1S/C28H36N2O/c1-17-13-24-25(14-18(17)2)30(16-29-24)26-8-7-22-21-6-5-19-15-20(31)9-11-27(19,3)23(21)10-12-28(22,26)4/h5,8,13-14,16,20-23,31H,6-7,9-12,15H2,1-4H3/t20-,21-,22-,23-,27-,28-/m0/s1
InChIKeyGXWBHVXZKPEFMM-APJCQQALSA-N
MW416.61 g/mol
LogP6.43
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 71734668) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID71734668
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name(3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cc2ncn(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2cc1C
InChIInChI=1S/C28H36N2O/c1-17-13-24-25(14-18(17)2)30(16-29-24)26-8-7-22-21-6-5-19-15-20(31)9-11-27(19,3)23(21)10-12-28(22,26)4/h5,8,13-14,16,20-23,31H,6-7,9-12,15H2,1-4H3/t20-,21-,22-,23-,27-,28-/m0/s1
InChIKeyGXWBHVXZKPEFMM-APJCQQALSA-N
XLogP6.43
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 71734668) is (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1cc2ncn(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2cc1C.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GXWBHVXZKPEFMM-APJCQQALSA-N. The full InChI is InChI=1S/C28H36N2O/c1-17-13-24-25(14-18(17)2)30(16-29-24)26-8-7-22-21-6-5-19-15-20(31)9-11-27(19,3)23(21)10-12-28(22,26)4/h5,8,13-14,16,20-23,31H,6-7,9-12,15H2,1-4H3/t20-,21-,22-,23-,27-,28-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 416.61 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-17-(5,6-dimethylbenzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71734668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).