Metabolite Cortexolone 21-propionate
- Name
- Cortexolone 21-propionate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 462.583
Monoisotopic: 462.261753564 - Chemical Formula
- C26H38O7
- InChI Key
- SOJHIRMEQNUWFW-FOUNSKSASA-N
- InChI
- InChI=1S/C26H38O7/c1-4-31-16-32-15-23(30)33-26(22(29)14-27)12-9-21-19-6-5-17-13-18(28)7-10-24(17,2)20(19)8-11-25(21,26)3/h13,19-21,27H,4-12,14-16H2,1-3H3/t19-,20+,21+,24+,25+,26-/m1/s1
- IUPAC Name
- (1S,3aS,3bR,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 2-(ethoxymethoxy)acetate
- SMILES
- [H][C@@]12CC[C@@](OC(=O)COCOCC)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
- Reactions
- Clascoterone Cortexolone 21-propionate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.94476 predictedDeepCCS 1.0 (2019) [M+H]+ 214.88353 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.20018 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0052 mg/mL ALOGPS logP 3.56 ALOGPS logP 3.27 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 13.78 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 99.13 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 122.01 m3·mol-1 Chemaxon Polarizability 50.95 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon