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

C26H32N2O — CID 52938838

IUPAC(5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C26H32N2O/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/h3-6,10,16-17,19-21H,7-9,11-15H2,1-2H3/t17-,19?,20?,21?,25+,26+/m1/s1
InChIKeyLYLZWDUBNUHGHX-VHXASEIPSA-N
MW388.56 g/mol
LogP6.10
Rot. Bonds1

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

(5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 52938838) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID52938838
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name(5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C26H32N2O/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/h3-6,10,16-17,19-21H,7-9,11-15H2,1-2H3/t17-,19?,20?,21?,25+,26+/m1/s1
InChIKeyLYLZWDUBNUHGHX-VHXASEIPSA-N
XLogP6.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 52938838) is (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)C1CC=C2n1cnc2ccccc21.
What is the InChIKey of (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LYLZWDUBNUHGHX-VHXASEIPSA-N. The full InChI is InChI=1S/C26H32N2O/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/h3-6,10,16-17,19-21H,7-9,11-15H2,1-2H3/t17-,19?,20?,21?,25+,26+/m1/s1.
What are the key properties of (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 388.56 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 52938838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).