Name1β-Hydroxymedroxyprogesterone
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 360.4871
Monoisotopic: 360.230059512
Chemical FormulaC22H32O4
InChI KeyKTYQBYVMFWLJBV-JUIDNWQNNA-N
InChI
InChI=1/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)20(16,3)7-5-17(15)21(4)18(12)10-14(24)11-19(21)25/h10,12,15-17,19,25-26H,5-9,11H2,1-4H3/t12-,15?,16?,17?,19+,20-,21+,22-/s2
IUPAC Name
(2R,3R,8S,14R,15S)-14-acetyl-3,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
SMILES
C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12
Reactions
SubstrateEnzymesProduct
Medroxyprogesterone acetate
1β-HydroxymedroxyprogesteroneDetails
Predicted Properties
PropertyValueSource
Water Solubility0.0262 mg/mLALOGPS
logP2.93ALOGPS
logP2.61ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.02 m3·mol-1ChemAxon
Polarizability40.88 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon