Metabolite 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)
- Name
- 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)
- Description
- Not Available
- Structure
Structure for 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 378.465
Monoisotopic: 378.204238686 - Chemical Formula
- C21H30O6
- InChI Key
- QKRMHDGBPFZEAB-CWDXWIRYSA-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/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17-,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,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@H](O)C2=CC(=O)C=C[C@]12C
- Reactions
- Prednisolone 6αhydroxy-prednisolone (M-VII)
- 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]- 191.90662 predictedDeepCCS 1.0 (2019) [M+H]+ 193.80202 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.07072 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.86 mg/mL ALOGPS logP 0.37 ALOGPS logP -0.57 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 12.98 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 118.22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 100.78 m3·mol-1 Chemaxon Polarizability 40.57 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon