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(3S,8R,9R,10S,13R,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

Formula:C26H31O2Cl Mutagenic:none Tumorigenic:none Reproductive Effective:low (3S,8R,9R,10S,13R,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is not a drug-like molecule.
MolName(3S,8R,9R,10S,13R,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
MolecularFormulaC26H31O2Cl
SmilesC[C@@](CC1)([C@@H](CC2=Cc(cc3)ccc3Cl)[C@H]3[C@@H]1[C@](C)(CC[C@@H](C1)O)C1=CC3)C2=O
InChIInChI=1S/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/t20-,21+,22+,23-,25+,26+/m0/s1
InChIKXNIHMWPAFYIFGK-YQAGOHJNSA-N
TotalMolweight410.983
Molweight410.983
MonoisotopicMass410.201257
CLogP5.8494
CLogS-6.191
H Acceptors2
H Donors1
TotalSurfaceArea299.86
Relative PSA0.087174
PolarSurfaceArea37.3
Druglikeness1.0976
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functions
Shape Index0.55172
Fragments1
Non HAtoms29
NonCHAtoms3
Electronegative Atoms3
StereoCenters6
Rotatable Bond1
Rings Closures5
Small Rings5
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms16
Symmetricatoms2
StereoConthis enantiomer

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