4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile

C33H30F5NO2 — CID 87845549

IUPAC4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile
SMILESC[C@]12C[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=C[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H30F5NO2/c1-30-17-27(22-8-6-21(7-9-22)20-4-2-19(18-39)3-5-20)29-25-13-11-24(40)16-23(25)10-12-26(29)28(30)14-15-31(30,41)32(34,35)33(36,37)38/h2-9,14-16,25-29,41H,10-13,17H2,1H3/t25-,26-,27+,28-,29+,30-,31-/m0/s1
InChIKeySJFYGZKFJXJWFA-JJDTWUKVSA-N
MW567.60 g/mol
LogP7.77
Rot. Bonds3

About 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile

4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile (PubChem CID 87845549) has the molecular formula C33H30F5NO2 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile
PubChem CID87845549
Molecular FormulaC33H30F5NO2
Molecular Weight567.60 g/mol
Exact Mass567.22
IUPAC Name4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile
SMILESC[C@]12C[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=C[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H30F5NO2/c1-30-17-27(22-8-6-21(7-9-22)20-4-2-19(18-39)3-5-20)29-25-13-11-24(40)16-23(25)10-12-26(29)28(30)14-15-31(30,41)32(34,35)33(36,37)38/h2-9,14-16,25-29,41H,10-13,17H2,1H3/t25-,26-,27+,28-,29+,30-,31-/m0/s1
InChIKeySJFYGZKFJXJWFA-JJDTWUKVSA-N
XLogP7.77
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile with MolForge

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Related Compounds

(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
(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,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,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
11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88709181
[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,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
17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18000936
(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
4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
CID 59787802
(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,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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile (CID 87845549) is 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile is C[C@]12C[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=C[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile?
The InChIKey is SJFYGZKFJXJWFA-JJDTWUKVSA-N. The full InChI is InChI=1S/C33H30F5NO2/c1-30-17-27(22-8-6-21(7-9-22)20-4-2-19(18-39)3-5-20)29-25-13-11-24(40)16-23(25)10-12-26(29)28(30)14-15-31(30,41)32(34,35)33(36,37)38/h2-9,14-16,25-29,41H,10-13,17H2,1H3/t25-,26-,27+,28-,29+,30-,31-/m0/s1.
What are the key properties of 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile?
4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile has a molecular weight of 567.60 g/mol, XLogP of 7.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzonitrile is sourced from PubChem (CID 87845549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).