Metabolite 3a-hydroxydesogestrel

Name
3a-hydroxydesogestrel
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 326.4724
Monoisotopic: 326.224580204
Chemical Formula
C22H30O2
InChI Key
ZMLDTNLDYRJTAZ-JASYKLOUSA-N
InChI
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1
IUPAC Name
(1S,2R,5R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol
SMILES
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.00816 mg/mLALOGPS
logP2.97ALOGPS
logP3.19ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)17.52ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity97.25 m3·mol-1ChemAxon
Polarizability38.53 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon