Metabolite Δ6-prednisolone (M-XI)
- Name
- Δ6-prednisolone (M-XI)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- EEN45FVD9K
- CAS number
- Not Available
- Weight
- Average: 358.434
Monoisotopic: 358.178023937 - Chemical Formula
- C21H26O5
- InChI Key
- WFFSJFFZKKRVOE-VWUMJDOOSA-N
- InChI
- InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,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=CC2=CC(=O)C=C[C@]12C
- Reactions
- Prednisolone Δ6-prednisolone (M-XI)
- 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)
- 6αhydroxy-prednisolone (M-VII) 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)
- Prednisolone 6βhydroxy-prednisolone(M-VI)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII)
- 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII) 6β,11β,17α,20β,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XV)
- 6β,11β,17α,20β,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XV) 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII) 6β,11β,17α,20β,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XV)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,20α,21-pentahydroxypregnan-1,4-diene-3-one (M-IX)
- 6β,11β,17α,20α,21-pentahydroxypregnan-1,4-diene-3-one (M-IX) 6β,11β,17α,20α,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XVI)
- 6β,11β,17α,20α,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XVI) 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- 6β,11β,17α,20α,21-pentahydroxypregnan-1,4-diene-3-one (M-IX) 6β,11β,17α,20α,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XVI)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII)
- Prednisolone Prednisone
- Prednisone 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)
- Prednisone 20α-dihydro-prednisone (M-V)
- Prednisone 20β-dihydro-prednisone (M-IV)
- 20β-dihydro-prednisone (M-IV) 17α,20ξ,21-trihydroxy-5ξ-pregn-1-en-3,11-dione(M-XVIII)
- Prednisone 6α-hydroxy-prednisone (M-XIII)
- Prednisone 6βhydroxy-prednisone (M-XII)
- Prednisone Prednisolone
- Prednisolone Δ6-prednisolone (M-XI)
- Prednisolone 20α-dihydro-prednisolone (M-III)
- Prednisolone 20β-dihydro-prednisolone (M-II)
- Prednisolone 6αhydroxy-prednisolone (M-VII)
- 6αhydroxy-prednisolone (M-VII) 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)
- Prednisolone 6βhydroxy-prednisolone(M-VI)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII)
- 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII) 6β,11β,17α,20β,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XV)
- 6β,11β,17α,20β,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XV) 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII) 6β,11β,17α,20β,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XV)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,20α,21-pentahydroxypregnan-1,4-diene-3-one (M-IX)
- 6β,11β,17α,20α,21-pentahydroxypregnan-1,4-diene-3-one (M-IX) 6β,11β,17α,20α,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XVI)
- 6β,11β,17α,20α,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XVI) 6β,11β,17α,21-tetrahydroxy-5ξ-pregn-1-en-3,20-dione (M-XIV)
- 6β,11β,17α,20α,21-pentahydroxypregnan-1,4-diene-3-one (M-IX) 6β,11β,17α,20α,21-pentahydroxy-5ξ-pregn-1-en-3-one (M-XVI)
- 6βhydroxy-prednisolone(M-VI) 6β,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-VIII)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.2940462 predictedDarkChem Lite v0.1.0 [M-H]- 188.77438 predictedDeepCCS 1.0 (2019) [M+H]+ 195.6637462 predictedDarkChem Lite v0.1.0 [M+H]+ 190.66978 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.3022462 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.36035 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 195031
- ChEMBL
- CHEMBL3250351
- ZINC
- ZINC000004428540
- Predicted Properties
Property Value Source Water Solubility 0.241 mg/mL ALOGPS logP 1.55 ALOGPS logP 0.91 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 12.59 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 99.61 m3·mol-1 Chemaxon Polarizability 38.19 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