Metabolite 11-Oxo-androsterone glucuronide
- Name
- 11-Oxo-androsterone glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 480.5479
Monoisotopic: 480.23593275 - Chemical Formula
- C25H36O9
- InChI Key
- QTXWOOLAHRQMGZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)
- IUPAC Name
- 6-({9a,11a-dimethyl-1,10-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC12CC(=O)C3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O
- Reactions
- Stanolone 11-Oxo-androsterone glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.0387481 predictedDarkChem Lite v0.1.0 [M-H]- 207.38878 predictedDeepCCS 1.0 (2019) [M+H]+ 234.4998481 predictedDarkChem Lite v0.1.0 [M+H]+ 209.74678 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.3075481 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.13591 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010338
- ChemSpider
- 238002
- ChEBI
- 88771
- Predicted Properties
Property Value Source Water Solubility 0.553 mg/mL ALOGPS logP 1.55 ALOGPS logP 1.39 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.47 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.59 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 116.76 m3·mol-1 Chemaxon Polarizability 50.58 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