(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol hydrochloride

• ChemBase ID: 185698
• Molecular Formular: C20H24ClNO4
• Molecular Mass: 377.86186
• Monoisotopic Mass: 377.13938593
• SMILES: c12c3c4c(C[C@@H]1N(CCc2cc(c3OC)OC)C)ccc(c4O)OC.Cl
• Canonical SMILES: COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.Cl
• InChI: InChI=1S/C20H23NO4.ClH/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18;/h5-6,10,13,22H,7-9H2,1-4H3;1H/t13-;/m0./s1
• InChIKey: ZWSKLEMBDRWSNZ-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-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-hexaen-3-ol hydrochloride
• IUPAC Traditional name: isocorydine hydrochloride

Database IDs

• PubChem SID: 164241608
• PubChem CID: 17751017

CALCULATED PROPERTIES

• Acid pKa: 9.501672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2621578
• LogD (pH = 7.4): 2.7240012
• Log P: 2.9248328
• Molar Refractivity: 97.3968 cm^3
• Polarizability: 38.555904 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Genuine Natural Compounds