Metabolite 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- Name
- 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- Description
- Not Available
- Structure
Structure for 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 378.465
Monoisotopic: 378.204238686 - Chemical Formula
- C21H30O6
- InChI Key
- OUHRCFJDYRDLHS-CXOFUVCDSA-N
- InChI
- InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,12-16,18,22,24-25,27H,4,6-10H2,1-2H3/t12-,13-,14?,15+,16-,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5R,9aS,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2CC(=O)C=C[C@]12C
- Reactions
- Prednisolone 6βhydroxy-prednisolone(M-VI)
- Prednisolone acetate Prednisolone
- Prednisolone Δ6-prednisolone (M-XI)
- Prednisolone 20α-dihydro-prednisolone (M-III)
- Prednisolone 20β-dihydro-prednisolone (M-II)
- Prednisolone 6αhydroxy-prednisolone (M-VII)
- Prednisolone 6βhydroxy-prednisolone(M-VI)
- Prednisolone Prednisone
- Prednisone Prednisolone
- Prednisolone Δ6-prednisolone (M-XI)
- Prednisolone 20α-dihydro-prednisolone (M-III)
- Prednisolone 20β-dihydro-prednisolone (M-II)
- Prednisolone 6αhydroxy-prednisolone (M-VII)
- Prednisolone 6βhydroxy-prednisolone(M-VI)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.3362 predictedDeepCCS 1.0 (2019) [M+H]+ 194.23161 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.50536 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.74 mg/mL ALOGPS logP 0.75 ALOGPS logP 0.01 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 99.26 m3·mol-1 Chemaxon Polarizability 40.01 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon