(9S)-5-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene dihydrochloride

• ChemBase ID: 205755
• Molecular Formular: C41H50Cl2N2O8
• Molecular Mass: 769.7503
• Monoisotopic Mass: 768.29442193
• SMILES: c12c3c4c(C[C@@H]1N(CCc2cc(c3OC)OC)C)cc(Oc1c(C[C@H]2c3c(cc(c(c3)OC)OC)CCN2C)cc(c(c1)OC)OC)c(c4)OC.Cl.Cl
• Canonical SMILES: COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C.Cl.Cl
• InChI: InChI=1S/C41H48N2O8.2ClH/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6;;/h16-22,29-30H,10-15H2,1-9H3;2*1H/t29-,30-;;/m0../s1
• InChIKey: VKZKUXQNOOTKCF-ARDORAJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-5-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaene dihydrochloride
• IUPAC Traditional name: thalicarpine dihydrochloride

Database IDs

• PubChem SID: 164261665
• PubChem CID: 52993989

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.9682567
• LogD (pH = 7.4): 5.1512966
• Log P: 6.152187
• Molar Refractivity: 198.3996 cm^3
• Polarizability: 77.784904 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Genuine Natural Compounds