Metabolite Cortexolone

Name
Cortexolone
Description
Not Available
Structure
Synonyms
Not Available
UNII
WDT5SLP0HQ
CAS number
Not Available
Weight
Average: 360.494
Monoisotopic: 360.23005951
Chemical Formula
C22H32O4
InChI Key
VGOQMYDEKUOVOA-LHZXLZLDSA-N
InChI
InChI=1S/C22H32O4/c1-4-19(24)26-22(25)12-9-18-16-6-5-14-13-15(23)7-10-20(14,2)17(16)8-11-21(18,22)3/h13,16-18,25H,4-12H2,1-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
IUPAC Name
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate
SMILES
[H][C@@]12CC[C@](O)(OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0069000000-10ed54972a1142bc66c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-e89e21eca6a2cb2637db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9020000000-eb77541b592ca3fbce66
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap3-0389000000-54e54480c904e66167e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9001000000-3a2e9a6ce83f5575d25f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vk-0910000000-7de3540bbe3ee170b295
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.8123
predicted
DeepCCS 1.0 (2019)
[M+H]+186.90645
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.2231
predicted
DeepCCS 1.0 (2019)
Wikipedia
11-Deoxycortisol
Predicted Properties
PropertyValueSource
Water Solubility0.0109 mg/mLALOGPS
logP3.39ALOGPS
logP4.09Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.52Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity99.79 m3·mol-1Chemaxon
Polarizability41.2 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon