Metabolite 3alpha-Hydroxydesogestrel

Name
3alpha-Hydroxydesogestrel
Description
Not Available
Structure
Synonyms
3a-hydroxydesogestrel
UNII
5B0JZH6AB6
CAS number
70805-84-4
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
(1R,3aS,3bS,7R,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-1,7-diol
SMILES
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CC[C@@H](O)C=C3CC[C@@]21[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-30036f1a1fbbaadeb7ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-ed20b8c5d7dec47924a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-7382e88f4ff7c6416dd6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0962000000-35d5afaf4495fcef207f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0094000000-5ee06a515a39d8ffb24c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ou-0910000000-b0cfde99c53563e93c6d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-30036f1a1fbbaadeb7ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-ed20b8c5d7dec47924a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0962000000-35d5afaf4495fcef207f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-7382e88f4ff7c6416dd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0094000000-5ee06a515a39d8ffb24c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ou-0910000000-b0cfde99c53563e93c6d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.37476
predicted
DeepCCS 1.0 (2019)
[M-H]-179.37476
predicted
DeepCCS 1.0 (2019)
[M+H]+181.27017
predicted
DeepCCS 1.0 (2019)
[M+H]+181.27017
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.29005
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.29005
predicted
DeepCCS 1.0 (2019)
ChemSpider
52084100
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
Polarizability38.37 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon