Metabolite 21-chloro-17-alpha-hydroxy-16-alpha-methyl-9-beta,11-beta-oxidopregna-1,4-diene-3,20-dione

Name
21-chloro-17-alpha-hydroxy-16-alpha-methyl-9-beta,11-beta-oxidopregna-1,4-diene-3,20-dione
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 390.9
Monoisotopic: 390.159787
Chemical Formula
C22H27ClO4
InChI Key
QPODUJJKFOJKOZ-WYWHYGJJSA-N
InChI
InChI=1S/C22H27ClO4/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,18+,19+,20?,21+,22-/m1/s1
IUPAC Name
(1S,2S,13R,14R,17S)-14-(2-chloroacetyl)-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-5-one
SMILES
[H]C12CCC3=CC(=O)C=C[C@]3(C)[C@@]11O[C@H]1CC1(C)C2C[C@@H](C)[C@]1(O)C(=O)CCl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0009000000-8080f265b85d8b2ebc7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-88aacf84ab6ff7f4d448
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06dl-0549000000-48b4b389fbc8b4f6c829
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-8009000000-d8f367af83b01848cc13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7c-0962000000-8461204b58cbd7a32dcb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01w1-0029000000-3dfd80f625d6c5473746
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.72623
predicted
DeepCCS 1.0 (2019)
[M+H]+191.1218
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.03432
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0081 mg/mLALOGPS
logP3.47ALOGPS
logP3.31Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.5Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.9 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity103.73 m3·mol-1Chemaxon
Polarizability40.72 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon