(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

C26H32F2O2 — CID 145342879

IUPAC(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
SMILESCc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1F
InChIInChI=1S/C26H32F2O2/c1-14-22(27)11-16(12-23(14)28)20-13-25(2)21(8-9-26(25,3)30)19-6-4-15-10-17(29)5-7-18(15)24(19)20/h10-12,18-21,24,30H,4-9,13H2,1-3H3/t18-,19-,20+,21-,24+,25-,26-/m0/s1
InChIKeyMBGGOIQEPBMICF-VHVOOVQOSA-N
MW414.54 g/mol
LogP5.86
Rot. Bonds1

About (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

(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 (PubChem CID 145342879) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145342879
Molecular FormulaC26H32F2O2
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(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
SMILESCc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1F
InChIInChI=1S/C26H32F2O2/c1-14-22(27)11-16(12-23(14)28)20-13-25(2)21(8-9-26(25,3)30)19-6-4-15-10-17(29)5-7-18(15)24(19)20/h10-12,18-21,24,30H,4-9,13H2,1-3H3/t18-,19-,20+,21-,24+,25-,26-/m0/s1
InChIKeyMBGGOIQEPBMICF-VHVOOVQOSA-N
XLogP5.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]phenyl]-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 134415779
(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,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
(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
[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
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
(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,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
(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
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,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]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87844621

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1F.
What is the InChIKey of (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?
The InChIKey is MBGGOIQEPBMICF-VHVOOVQOSA-N. The full InChI is InChI=1S/C26H32F2O2/c1-14-22(27)11-16(12-23(14)28)20-13-25(2)21(8-9-26(25,3)30)19-6-4-15-10-17(29)5-7-18(15)24(19)20/h10-12,18-21,24,30H,4-9,13H2,1-3H3/t18-,19-,20+,21-,24+,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.54 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145342879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).