Metabolite Hydroxynorbuprenorphine
- Name
- Hydroxynorbuprenorphine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 445.5916
Monoisotopic: 445.282823363 - Chemical Formula
- C26H39NO5
- InChI Key
- LHQZGKOEAFHWBM-GAZCGFTGSA-N
- InChI
- InChI=1S/C25H35NO4.CH4O/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24;1-2/h6-7,16-17,20,26-28H,8-13H2,1-5H3;2H,1H3/t16-,17-,20-,22+,23-,24+,25-;/m1./s1
- IUPAC Name
- (1S,2R,6S,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol; methanol
- SMILES
- CO.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1)=C(O)C=C4
- Reactions
- Buprenorphine Norbuprenorphine
- Norbuprenorphine Hydroxynorbuprenorphine
- Buprenorphine Hydroxybuprenorphine
- Hydroxybuprenorphine Hydroxynorbuprenorphine
- Buprenorphine Norbuprenorphine
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.16776 predictedDeepCCS 1.0 (2019) [M+H]+ 212.03181 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.63777 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0259 mg/mL ALOGPS logP 3.19 ALOGPS logP 2.3 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.8 Chemaxon pKa (Strongest Basic) 10.49 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 3 Chemaxon Refractivity 114.53 m3·mol-1 Chemaxon Polarizability 45.89 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon