Metabolite 15beta-hydroxycyproterone acetate

Name
15beta-hydroxycyproterone acetate
HMDB ID
HMDB60708
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 432.937
Monoisotopic: 432.170351745
Chemical Formula
C24H29ClO5
InChI Key
HRANPRDGABOKNQ-RXHWKJIASA-N
InChI
InChI=1S/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+/m1/s1
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
Reactions
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