Metabolite Norbuprenorphine
- Name
- Norbuprenorphine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 7E53B4O073
- CAS number
- Not Available
- Weight
- Average: 413.5497
Monoisotopic: 413.256608613 - Chemical Formula
- C25H35NO4
- InChI Key
- YOYLLRBMGQRFTN-IOMBULRVSA-N
- InChI
- InChI=1S/C25H35NO4/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/h6-7,16-17,20,26-28H,8-13H2,1-5H3/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
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C
- Reactions
- Buprenorphine Norbuprenorphine
- Norbuprenorphine Hydroxynorbuprenorphine
- Buprenorphine Norbuprenorphine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.1382733 predictedDarkChem Lite v0.1.0 [M-H]- 206.487 predictedDeepCCS 1.0 (2019) [M+H]+ 201.7036733 predictedDarkChem Lite v0.1.0 [M+H]+ 208.3824 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.2718733 predictedDarkChem Lite v0.1.0 [M+Na]+ 214.16066 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060546
- ChemSpider
- 102911
- ChEBI
- 172315
- ChEMBL
- CHEMBL1743323
- ZINC
- ZINC000006031944
- Wikipedia
- Norbuprenorphine
- 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 Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon