Metabolite 10-O-demethylemetine
- Name
- 10-O-demethylemetine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 496.648
Monoisotopic: 496.293722396 - Chemical Formula
- C29H40N2O5
- InChI Key
- DPGHNTZPWATRKA-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H40N2O5/c1-6-18-17-31-10-8-20-13-26(34-3)28(36-5)15-23(20)29(31,32)16-21(18)11-24-22-14-27(35-4)25(33-2)12-19(22)7-9-30-24/h12-15,18,21,24,30,32H,6-11,16-17H2,1-5H3
- IUPAC Name
- 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-11b-ol
- SMILES
- CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2(O)CC1CC1NCCC2=C1C=C(OC)C(OC)=C2
- Reactions
- Ipecac 10-O-demethylemetine and 9-O-demethylemetine
- 9-O-demethylemetine 9-O-demethylemetine glucuronide
- Ipecac 10-O-demethylemetine and 9-O-demethylemetine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.63658 predictedDeepCCS 1.0 (2019) [M+H]+ 215.00822 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.08775 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00999 mg/mL ALOGPS logP 3.46 ALOGPS logP 4.07 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 12.47 Chemaxon pKa (Strongest Basic) 9.09 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.42 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 141.33 m3·mol-1 Chemaxon Polarizability 56.38 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon