Metabolite Methylprednisolone M5 Metabolite

Name
Methylprednisolone M5 Metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
595B86Q648
CAS number
Not Available
Weight
Average: 374.477
Monoisotopic: 374.209324066
Chemical Formula
C22H30O5
InChI Key
JMHKIYMJXBCHCJ-RRTLQOAHSA-N
InChI
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,8-9,14-15,17-19,23,25-27H,5,7,10-11H2,1-3H3/t14-,15-,17-,18+,19+,20-,21-,22-/m0/s1
IUPAC Name
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,10-dihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)C=C[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0570-0009000000-1ca757916b465a99b7d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-51105361ce981ec38e46
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a71-0569000000-ddf1df24719a4224a7bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0009000000-9de9eb1e55088defc1a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0269000000-a8c2836848002d1c0c06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0931000000-3332a7259abfdddeb18f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.52168
predicted
DeepCCS 1.0 (2019)
[M+H]+197.4171
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.8148
predicted
DeepCCS 1.0 (2019)
ChemSpider
52083741
Predicted Properties
PropertyValueSource
Water Solubility0.422 mg/mLALOGPS
logP1.11ALOGPS
logP0.54Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)12.99Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area97.99 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity104.66 m3·mol-1Chemaxon
Polarizability41.29 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon