2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

C28H33NO3 — CID 22853951

IUPAC2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESCC(=O)c1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@]3(O)CC#N)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C28H33NO3/c1-17(30)18-3-5-19(6-4-18)24-16-27(2)25(11-12-28(27,32)13-14-29)23-9-7-20-15-21(31)8-10-22(20)26(23)24/h3-6,15,22-26,32H,7-13,16H2,1-2H3/t22-,23-,24+,25+,26+,27-,28-/m0/s1
InChIKeyMRPHCOCQOPZULW-MVFJSGDWSA-N
MW431.58 g/mol
LogP5.37
Rot. Bonds3

About 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 22853951) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID22853951
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESCC(=O)c1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@]3(O)CC#N)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C28H33NO3/c1-17(30)18-3-5-19(6-4-18)24-16-27(2)25(11-12-28(27,32)13-14-29)23-9-7-20-15-21(31)8-10-22(20)26(23)24/h3-6,15,22-26,32H,7-13,16H2,1-2H3/t22-,23-,24+,25+,26+,27-,28-/m0/s1
InChIKeyMRPHCOCQOPZULW-MVFJSGDWSA-N
XLogP5.37
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Related Compounds

2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 67652361
(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67618516
[4-[(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]carbamic acid
CID 139299876
(8R,9S,10R,11S,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145342879
(8R,9S,10R,11S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134415623
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8R,11S,13S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 176554210
(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[3-fluoro-4-(2-methylpropyl)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162030881
[(8R,9S,10R,13S,14S,17R)-17-ethyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91543719
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67617237

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (CID 22853951) is 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@]3(O)CC#N)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1.
What is the InChIKey of 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is MRPHCOCQOPZULW-MVFJSGDWSA-N. The full InChI is InChI=1S/C28H33NO3/c1-17(30)18-3-5-19(6-4-18)24-16-27(2)25(11-12-28(27,32)13-14-29)23-9-7-20-15-21(31)8-10-22(20)26(23)24/h3-6,15,22-26,32H,7-13,16H2,1-2H3/t22-,23-,24+,25+,26+,27-,28-/m0/s1.
What are the key properties of 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 431.58 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 22853951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).