Metabolite beta-oxycodol
- Name
- beta-oxycodol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 317.3795
Monoisotopic: 317.162708229 - Chemical Formula
- C18H23NO4
- InChI Key
- LHTAJTFGGUDLRH-MUUSZHPUSA-N
- InChI
- InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16+,17+,18-/m1/s1
- IUPAC Name
- (1S,13R,14R,17S)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-14,17-diol
- SMILES
- [H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3
- Reactions
- Oxymorphone beta-oxycodol
- Oxycodone alpha-oxycodol and beta-oxycodol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.9400403 predictedDarkChem Lite v0.1.0 [M-H]- 184.85054 predictedDeepCCS 1.0 (2019) [M+H]+ 177.3164403 predictedDarkChem Lite v0.1.0 [M+H]+ 187.24611 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.1713403 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.19104 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061078
- ChemSpider
- 35031842
- Predicted Properties
Property Value Source Water Solubility 3.73 mg/mL ALOGPS logP 1.15 ALOGPS logP 0.62 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 13.48 Chemaxon pKa (Strongest Basic) 8.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.16 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 84.94 m3·mol-1 Chemaxon Polarizability 33.66 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