Name2β-Hydroxymedroxyprogesterone
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 360.4871
Monoisotopic: 360.230059512
Chemical FormulaC22H32O4
InChI KeyBGEJDLFWYUUIAP-DHVCDXSBNA-N
InChI
InChI=1/C22H32O4/c1-12-9-14-15(20(3)11-19(25)18(24)10-17(12)20)5-7-21(4)16(14)6-8-22(21,26)13(2)23/h10,12,14-16,19,25-26H,5-9,11H2,1-4H3/t12-,14?,15?,16?,19-,20+,21-,22-/s2
IUPAC Name
(2R,4S,8S,14R,15S)-14-acetyl-4,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
SMILES
Reactions
SubstrateEnzymesProduct
Medroxyprogesterone acetate
2β-HydroxymedroxyprogesteroneDetails
Predicted Properties
PropertyValueSource
Water Solubility0.0285 mg/mLALOGPS
logP2.92ALOGPS
logP2.82ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.62ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.15 m3·mol-1ChemAxon
Polarizability40.91 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon