Metabolite 17alpha-hydroxymifepristone
- Name
- 17alpha-hydroxymifepristone
- Description
- Not Available
- Structure
Structure for 17alpha-hydroxymifepristone
- Synonyms
- Not Available
- UNII
- TY1DH55PN8
- CAS number
- Not Available
- Weight
- Average: 445.603
Monoisotopic: 445.261693991 - Chemical Formula
- C29H35NO3
- InChI Key
- ULLTWLWXPJPTQG-GCNJZUOMSA-N
- InChI
- InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1
- IUPAC Name
- (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-1-(3-hydroxyprop-1-yn-1-yl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H]O[C@@]1(C#CC([H])([H])O)C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C4C(=C([H])C(=O)C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(C3=C([H])C([H])=C(C([H])=C3[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.6869 predictedDeepCCS 1.0 (2019) [M+H]+ 193.49333 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.49693 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 19982022
- ZINC
- ZINC000022060948
- Predicted Properties
Property Value Source Water Solubility 0.00537 mg/mL ALOGPS logP 4.19 ALOGPS logP 3.85 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 12.79 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 60.77 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 134.36 m3·mol-1 Chemaxon Polarizability 51.59 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon