Metabolite 6-β-hydromorphol
- Name
- 6-β-hydromorphol
- Description
- Not Available
- Structure
Structure for 6-β-hydromorphol
- Synonyms
- Not Available
- UNII
- 5U0JDQ5Z5U
- CAS number
- Not Available
- Weight
- Average: 287.359
Monoisotopic: 287.15214354 - Chemical Formula
- C17H21NO3
- InChI Key
- IJVCSMSMFSCRME-NOSXKOESSA-N
- InChI
- InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1
- IUPAC Name
- (1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2O
- Reactions
- Hydrocodone Hydromorphone
- Hydrocodone 6-α-hydrocodol and 6-β-hydrocodol
- Benzhydrocodone Hydrocodone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.51698 predictedDeepCCS 1.0 (2019) [M+H]+ 176.92229 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.30226 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 7990198
- ZINC
- ZINC000037634012
- Predicted Properties
Property Value Source logP 1.08 Chemaxon pKa (Strongest Acidic) 10.29 Chemaxon pKa (Strongest Basic) 9.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.93 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 79.16 m3·mol-1 Chemaxon Polarizability 30.7 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