Metabolite 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)
- Name
- 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 356.418
Monoisotopic: 356.162373873 - Chemical Formula
- C21H24O5
- InChI Key
- GEGKXSCVRMKKIM-ZPOLXVRWSA-N
- InChI
- InChI=1S/C21H24O5/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/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C
- Reactions
- Prednisone 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)
- 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)
- 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)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.61653 predictedDeepCCS 1.0 (2019) [M+H]+ 185.51193 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.3379 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 18507507
- Predicted Properties
Property Value Source Water Solubility 0.0648 mg/mL ALOGPS logP 1.59 ALOGPS logP 1.3 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 98.68 m3·mol-1 Chemaxon Polarizability 37.48 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