Metabolite 17-hydroxymethylethisterone
- Name
- 17-hydroxymethylethisterone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 342.4718
Monoisotopic: 342.219494826 - Chemical Formula
- C22H30O3
- InChI Key
- JGJFMZZHCOKXHX-RIONBYPISA-N
- InChI
- InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3/t14-,16+,17-,18-,20-,21-,22?/m0/s1
- IUPAC Name
- (3aS,3bR,8S,9aR,9bS,11aS)-1-ethynyl-1-hydroxy-8-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](CO)C[C@]34C)[C@@H]1CCC2(O)C#C
- Reactions
- Danazol 17-hydroxymethylethisterone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.0415732 predictedDarkChem Lite v0.1.0 [M-H]- 196.0362732 predictedDarkChem Lite v0.1.0 [M-H]- 189.57555 predictedDeepCCS 1.0 (2019) [M+H]+ 197.6257732 predictedDarkChem Lite v0.1.0 [M+H]+ 202.0817732 predictedDarkChem Lite v0.1.0 [M+H]+ 191.97112 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.8527732 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.4041732 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.98943 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060710
- ChemSpider
- 141166
- ChEBI
- 174628
- Predicted Properties
Property Value Source Water Solubility 0.00952 mg/mL ALOGPS logP 2.57 ALOGPS logP 2.78 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 15.3 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 98.25 m3·mol-1 Chemaxon Polarizability 39.65 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