Metabolite 1,2-dehydromedroxyprogesterone acetate (M-5)
- Name
- 1,2-dehydromedroxyprogesterone acetate (M-5)
- Description
- Not Available
- Structure
Structure for 1,2-dehydromedroxyprogesterone acetate (M-5)
- Synonyms
- Not Available
- UNII
- 7R029K4C6F
- CAS number
- Not Available
- Weight
- Average: 384.516
Monoisotopic: 384.23005951 - Chemical Formula
- C24H32O4
- InChI Key
- GRLKBPPYPIEWDD-PEINSRQWSA-N
- InChI
- InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6,9,13-14,18-20H,7-8,10-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,5S,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,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[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.88823 predictedDeepCCS 1.0 (2019) [M+H]+ 193.78365 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.44731 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 173214
- ZINC
- ZINC000025547551
- Predicted Properties
Property Value Source Water Solubility 0.00204 mg/mL ALOGPS logP 3.49 ALOGPS logP 4.13 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 17.71 Chemaxon pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 60.44 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 108.9 m3·mol-1 Chemaxon Polarizability 43.12 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