Metabolite 15-alpha-hydroxydesogestrel

Name
15-alpha-hydroxydesogestrel
Description
A metabolite of desogestrel.
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 326.48
Monoisotopic: 326.224580206
Chemical Formula
C22H30O2
InChI Key
RWVQLLLACWCLQR-YBAWMFKNSA-N
InChI
InChI=1S/C22H30O2/c1-4-21-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(21)18(23)13-22(21,24)5-2/h2,8,16-20,23-24H,3-4,6-7,9-13H2,1H3/t16-,17+,18?,19+,20+,21-,22-/m0/s1
IUPAC Name
(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,3-diol
SMILES
[H][C@@]12C(O)C[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-db1b039d6d7183997837
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-02cc6c715af462d90d3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0392000000-1b15153f48cabfe6514d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-7124dba4e69d83147327
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0094000000-64a89a6da810c5cfcf73
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ay0-1791000000-5ab82eb7d2275ea15fc4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.41272
predicted
DeepCCS 1.0 (2019)
[M+H]+186.32344
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.1657
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00982 mg/mLALOGPS
logP3.15ALOGPS
logP3.04Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.79Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity97.28 m3·mol-1Chemaxon
Polarizability38.47 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon