(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol hydrochloride

• ChemBase ID: 120282
• Molecular Formular: C19H22ClNO4
• Molecular Mass: 363.83528
• Monoisotopic Mass: 363.12373587
• SMILES: c12c3c4c(C[C@@H]1N(CCc2cc(c3OC)O)C)cc(c(c4)OC)O.Cl
• Canonical SMILES: COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C.Cl
• InChI: InChI=1S/C19H21NO4.ClH/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18;/h7-9,13,21-22H,4-6H2,1-3H3;1H/t13-;/m0./s1
• InChIKey: MUGNKMCHLPQCMV-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol hydrochloride
• IUPAC Traditional name: boldine hydrochloride
• Synonyms: (S)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol hydrochloride

Database IDs

• PubChem SID: 162214635
• PubChem CID: 45045237

CALCULATED PROPERTIES

• Acid pKa: 9.484911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1592791
• LogD (pH = 7.4): 2.593731
• Log P: 2.7789388
• Molar Refractivity: 92.9145 cm^3
• Polarizability: 36.63441 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds