Metabolite Desogestrel-17-sulfate

Name
Desogestrel-17-sulfate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 389.53
Monoisotopic: 389.179204168
Chemical Formula
C22H29O4S
InChI Key
XLVAWWOSRWJYBK-BPIQYHPVSA-M
InChI
InChI=1S/C22H30O4S/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,5-2)26-27(23,24)25/h2,8,17-20H,3-4,6-7,9-14H2,1H3,(H,23,24,25)/p-1/t17-,18-,19-,20+,21-,22-/m0/s1
IUPAC Name
(1R,3aS,3bS,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]phenanthren-1-yl sulfate
SMILES
[H][C@@]12CC[C@@](OS([O-])(=O)=O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.26495
predicted
DeepCCS 1.0 (2019)
[M+H]+193.16039
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.93626
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00367 mg/mLALOGPS
logP3.13ALOGPS
logP4.48Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area66.43 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity104.6 m3·mol-1Chemaxon
Polarizability42.66 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon