Metabolite 17α-deacetylsegesterone acetate
- Name
- 17α-deacetylsegesterone acetate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 286.415
Monoisotopic: 286.193280077 - Chemical Formula
- C19H26O2
- InChI Key
- JUPYRFBSFMJVKO-OXKKCRRXSA-N
- InChI
- InChI=1S/C19H26O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h10,14-18,21H,1,3-9H2,2H3/t14-,15+,16+,17-,18+,19-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-11a-methyl-2-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12CC(=C)[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
- Reactions
- Segesterone acetate 17α-deacetylsegesterone acetate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.47977 predictedDeepCCS 1.0 (2019) [M+H]+ 177.48695 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.54268 predictedDeepCCS 1.0 (2019) - External Links
- ChEMBL
- CHEMBL2107778
- Predicted Properties
Property Value Source Water Solubility 0.0567 mg/mL ALOGPS logP 2.17 ALOGPS logP 3.16 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 18.25 Chemaxon pKa (Strongest Basic) -0.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 84.13 m3·mol-1 Chemaxon Polarizability 33.64 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon