(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C26H34N2O — CID 66850277

IUPAC(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)CC[C@@H]12
InChIInChI=1S/C26H34N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-6,16-17,19-21,24H,7-15H2,1-2H3/t17?,19-,20-,21-,24?,25-,26-/m0/s1
InChIKeyXNHVMGGXTZYNFS-YONTVKDDSA-N
MW390.57 g/mol
LogP6.19
Rot. Bonds1

About (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 66850277) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID66850277
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)CC[C@@H]12
InChIInChI=1S/C26H34N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-6,16-17,19-21,24H,7-15H2,1-2H3/t17?,19-,20-,21-,24?,25-,26-/m0/s1
InChIKeyXNHVMGGXTZYNFS-YONTVKDDSA-N
XLogP6.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 66850277) is (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XNHVMGGXTZYNFS-YONTVKDDSA-N. The full InChI is InChI=1S/C26H34N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-6,16-17,19-21,24H,7-15H2,1-2H3/t17?,19-,20-,21-,24?,25-,26-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 390.57 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 66850277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).