Metabolite 6β-Hydroxymedroxyprogesterone Acetate (M-2)
- Name
- 6β-Hydroxymedroxyprogesterone Acetate (M-2)
- Description
- Not Available
- Structure
Structure for 6β-Hydroxymedroxyprogesterone Acetate (M-2)
- Synonyms
- Not Available
- UNII
- 8JEH3A9N1W
- CAS number
- Not Available
- Weight
- Average: 402.531
Monoisotopic: 402.240624195 - Chemical Formula
- C24H34O5
- InChI Key
- BIIFPBLHBAQCTJ-MCLNPTNPSA-N
- InChI
- InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1
- IUPAC Name
- (1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
- SMILES
- [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@](C)(O)C2=CC(=O)CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.1907577 predictedDarkChem Lite v0.1.0 [M-H]- 193.32784 predictedDeepCCS 1.0 (2019) [M+H]+ 207.6664577 predictedDarkChem Lite v0.1.0 [M+H]+ 195.22325 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.4763577 predictedDarkChem Lite v0.1.0 [M+Na]+ 200.88716 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23254712
- ZINC
- ZINC000005167260
- Predicted Properties
Property Value Source Water Solubility 0.00454 mg/mL ALOGPS logP 3.22 ALOGPS logP 2.89 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.38 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 109.41 m3·mol-1 Chemaxon Polarizability 44.8 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