Metabolite 2β-hydroxymedroxyprogesterone acetate (M-4)
- Name
- 2β-hydroxymedroxyprogesterone acetate (M-4)
- Description
- Not Available
- Structure
Structure for 2β-hydroxymedroxyprogesterone acetate (M-4)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 402.531
Monoisotopic: 402.240624195 - Chemical Formula
- C24H34O5
- InChI Key
- DEGIWINEDRZHEE-BPZOWPSYSA-N
- InChI
- InChI=1S/C24H34O5/c1-13-10-16-17(22(4)12-21(28)20(27)11-19(13)22)6-8-23(5)18(16)7-9-24(23,14(2)25)29-15(3)26/h11,13,16-18,21,28H,6-10,12H2,1-5H3/t13-,16+,17-,18-,21-,22+,23-,24-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,5S,8S,9aR,9bS,11aS)-1-acetyl-8-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@H](C)C2=CC(=O)[C@@H](O)C[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.45375 predictedDeepCCS 1.0 (2019) [M+H]+ 196.27864 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.88448 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00708 mg/mL ALOGPS logP 3.06 ALOGPS logP 3.26 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.38 Chemaxon pKa (Strongest Basic) -3.5 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 109.3 m3·mol-1 Chemaxon Polarizability 45 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