(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

C25H26N2O — CID 66850314

IUPAC(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21
InChIInChI=1S/C25H26N2O/c1-25-13-12-19-18-9-7-17(28)14-16(18)6-8-20(19)21(25)10-11-24(25)27-15-26-22-4-2-3-5-23(22)27/h2-5,7,9,11,14-15,19-21,28H,6,8,10,12-13H2,1H3/t19-,20-,21+,25+/m1/s1
InChIKeyCBTDQYIKIJKOJN-HSGJQSDISA-N
MW370.50 g/mol
LogP5.75
Rot. Bonds1

About (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 66850314) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
PubChem CID66850314
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21
InChIInChI=1S/C25H26N2O/c1-25-13-12-19-18-9-7-17(28)14-16(18)6-8-20(19)21(25)10-11-24(25)27-15-26-22-4-2-3-5-23(22)27/h2-5,7,9,11,14-15,19-21,28H,6,8,10,12-13H2,1H3/t19-,20-,21+,25+/m1/s1
InChIKeyCBTDQYIKIJKOJN-HSGJQSDISA-N
XLogP5.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (CID 66850314) is (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21.
What is the InChIKey of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is CBTDQYIKIJKOJN-HSGJQSDISA-N. The full InChI is InChI=1S/C25H26N2O/c1-25-13-12-19-18-9-7-17(28)14-16(18)6-8-20(19)21(25)10-11-24(25)27-15-26-22-4-2-3-5-23(22)27/h2-5,7,9,11,14-15,19-21,28H,6,8,10,12-13H2,1H3/t19-,20-,21+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 370.50 g/mol, XLogP of 5.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66850314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).