Metabolite 1β-hydroxymedroxyprogesterone acetate (M-3)
- Name
- 1β-hydroxymedroxyprogesterone acetate (M-3)
- Description
- Not Available
- Structure
Structure for 1β-hydroxymedroxyprogesterone acetate (M-3)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 402.531
Monoisotopic: 402.240624195 - Chemical Formula
- C24H34O5
- InChI Key
- RXMRJLACDJCPSK-XIAVBZAYSA-N
- InChI
- InChI=1S/C24H34O5/c1-13-10-17-18-7-9-24(14(2)25,29-15(3)26)22(18,4)8-6-19(17)23(5)20(13)11-16(27)12-21(23)28/h11,13,17-19,21,28H,6-10,12H2,1-5H3/t13-,17-,18-,19-,21+,22-,23+,24-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,5S,9R,9aR,9bS,11aS)-1-acetyl-9-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[C@@H](O)[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.2539 predictedDeepCCS 1.0 (2019) [M+H]+ 193.11324 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.71906 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00693 mg/mL ALOGPS logP 3.06 ALOGPS logP 3.05 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.44 Chemaxon pKa (Strongest Basic) -3 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 109.17 m3·mol-1 Chemaxon Polarizability 44.91 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