Metabolite 6β-Hydroxyprogesterone

Name
6β-Hydroxyprogesterone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 330.4611
Monoisotopic: 330.219494826
Chemical Formula
C21H30O3
InChI Key
PWCLWZOSAFOXFL-UHPWKVKZSA-N
InChI
InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19?,20+,21+/m0/s1
IUPAC Name
(1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(O)C2=CC(=O)CC[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ea-0029000000-63d990d572a399033b85
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-63280216af0ba466868a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0594000000-c54f682712947ed99676
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0019000000-0182a70cfd72d7291d06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-0019000000-1e3e59cf227bd3d82e58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-1920000000-9f6498550fe270969b98
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.30597
predicted
DeepCCS 1.0 (2019)
[M+H]+182.20137
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.08
predicted
DeepCCS 1.0 (2019)
ChemSpider
132901
Predicted Properties
PropertyValueSource
Water Solubility0.0336 mg/mLALOGPS
logP2.93ALOGPS
logP2.92Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)14.55Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity94.22 m3·mol-1Chemaxon
Polarizability38.15 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon