Name15beta-hydroxycyproterone acetate
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 432.937
Monoisotopic: 432.170351745
Chemical FormulaC24H29ClO5
InChI KeyHRANPRDGABOKNQ-YNENKOFBNA-N
InChI
InChI=1/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13?,14-,15+,16?,20?,21-,22+,23+,24+/s2
IUPAC Name
(1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.0²,⁸.0³,⁵.0¹²,¹⁶]octadeca-7,9-dien-15-yl acetate
SMILES
CC(=O)O[C@@]1(CC(O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
Reactions
SubstrateEnzymesProduct
Cyproterone acetate
Not Available
15beta-hydroxycyproterone acetateDetails
Predicted Properties
PropertyValueSource
Water Solubility0.00417 mg/mLALOGPS
logP3.02ALOGPS
logP2.26ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity113.36 m3·mol-1ChemAxon
Polarizability45.67 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon