Metabolite Isoapocodeine
- Name
- Isoapocodeine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 281.355
Monoisotopic: 281.141578856 - Chemical Formula
- C18H19NO2
- InChI Key
- SMJNKYXAZPPMTE-CQSZACIVSA-N
- InChI
- InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(20)18(21-2)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1
- IUPAC Name
- (9R)-3-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol
- SMILES
- [H][C@]12CC3=C(C(OC)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
- Reactions
- Apomorphine Apocodeine and Isoapocodeine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.56932 predictedDeepCCS 1.0 (2019) [M+H]+ 168.92735 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.28117 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 188225
- ZINC
- ZINC000003602779
- Predicted Properties
Property Value Source logP 3.24 Chemaxon pKa (Strongest Acidic) 10.11 Chemaxon pKa (Strongest Basic) 7.73 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.7 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 84.47 m3·mol-1 Chemaxon Polarizability 31.52 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon