Metabolite beta-noroxycodol
- Name
- beta-noroxycodol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 303.3529
Monoisotopic: 303.147058165 - Chemical Formula
- C17H21NO4
- InChI Key
- KFWOOLJUSYSBAD-SGPGVZRMSA-N
- InChI
- InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12?,15+,16+,17-/m1/s1
- IUPAC Name
- (1S,13R,14R,17S)-10-methoxy-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@@]45CCN2)=C(OC)C=C3
- Reactions
- Oxymorphone beta-noroxycodol
- Oxycodone noroxycodone
- noroxycodone alpha-noroxycodol and beta-noroxycodol
- noroxycodone noroxymorphone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.6964035 predictedDarkChem Lite v0.1.0 [M-H]- 183.1921 predictedDeepCCS 1.0 (2019) [M+H]+ 170.9786035 predictedDarkChem Lite v0.1.0 [M+H]+ 185.58765 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.6033035 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.6285 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061075
- ChemSpider
- 35031840
- ChEBI
- 174902
- Predicted Properties
Property Value Source Water Solubility 12.3 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.24 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 13.48 Chemaxon pKa (Strongest Basic) 9.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.95 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 79.64 m3·mol-1 Chemaxon Polarizability 31.5 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