Metabolite 15beta-hydroxycyproterone acetate
- Name
- 15beta-hydroxycyproterone acetate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 432.937
Monoisotopic: 432.170351745 - Chemical Formula
- C24H29ClO5
- InChI Key
- HRANPRDGABOKNQ-RXHWKJIASA-N
- InChI
- InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13?,14-,15+,16?,20?,21-,22+,23+,24+/m1/s1
- IUPAC Name
- (1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-15-yl acetate
- SMILES
- CC(=O)O[C@@]1(CC(O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
- Reactions
- Cyproterone acetate 15beta-hydroxycyproterone acetate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.3582112 predictedDarkChem Lite v0.1.0 [M-H]- 192.8549 predictedDeepCCS 1.0 (2019) [M+H]+ 207.5500112 predictedDarkChem Lite v0.1.0 [M+H]+ 195.04442 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.4083112 predictedDarkChem Lite v0.1.0 [M+Na]+ 200.95692 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060708
- ChemSpider
- 170395
- Predicted Properties
Property Value Source Water Solubility 0.00417 mg/mL ALOGPS logP 3.02 ALOGPS logP 2.26 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.79 Chemaxon pKa (Strongest Basic) -2.9 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 113.36 m3·mol-1 Chemaxon Polarizability 45.43 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon