Metabolite 6-beta-naltrexol
- Name
- 6-beta-naltrexol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 343.4168
Monoisotopic: 343.178358293 - Chemical Formula
- C20H25NO4
- InChI Key
- JLVNEHKORQFVQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2
- IUPAC Name
- 4-(cyclopropylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol
- SMILES
- OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4
- Reactions
- Naltrexone 6-beta-naltrexol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.4231169 predictedDarkChem Lite v0.1.0 [M-H]- 182.41887 predictedDeepCCS 1.0 (2019) [M+H]+ 188.9117169 predictedDarkChem Lite v0.1.0 [M+H]+ 184.77687 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.6817169 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.82762 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060784
- ChemSpider
- 548113
- ChEBI
- 174632
- Predicted Properties
Property Value Source Water Solubility 3.48 mg/mL ALOGPS logP 1.5 ALOGPS logP 0.84 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 10.3 Chemaxon pKa (Strongest Basic) 9.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.16 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 92.4 m3·mol-1 Chemaxon Polarizability 36.72 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