Metabolite 6β-Hydroxymedroxyprogesterone

Name
6β-Hydroxymedroxyprogesterone
HMDB ID
HMDB61063
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 360.4871
Monoisotopic: 360.230059512
Chemical Formula
C22H32O4
InChI Key
KQYLOJBPZSTTRA-DLUZLJMTSA-N
InChI
InChI=1S/C22H32O4/c1-13(23)22(26)10-7-17-15-12-21(4,25)18-11-14(24)5-8-19(18,2)16(15)6-9-20(17,22)3/h11,15-17,25-26H,5-10,12H2,1-4H3/t15?,16?,17?,19-,20+,21-,22+/m1/s1
IUPAC Name
(2R,8R,14R,15S)-14-acetyl-8,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
SMILES
CC(=O)[[email protected]@]1(O)CCC2C3C[[email protected]@](C)(O)C4=CC(=O)CC[[email protected]]4(C)C3CC[[email protected]]12C
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.0186 mg/mLALOGPS
logP2.89ALOGPS
logP2.45ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.26 m3·mol-1ChemAxon
Polarizability40.74 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon