(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,15-diol

• ChemBase ID: 304772
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(c(c2c3c(c1)CCN([C@H]3Cc1c2c(c(cc1)OC)O)C)OC)O
• Canonical SMILES: COc1c(O)cc2c3c1c1c(C[C@@H]3N(CC2)C)ccc(c1O)OC
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-11-9-13(21)19(24-3)17-15(11)12(20)8-10-4-5-14(23-2)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
• InChIKey: MBKKEBKZSKSAPX-LBPRGKRZSA-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(7),3,5,13,15-hexaene-3,15-diol
• IUPAC Traditional name: (9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,15-diol
• Synonyms: 2,11-Dihydroxy-1,10-dimethoxyaporphine; N-Methyllindcarpine

Database IDs

• CAS Number: 14028-97-8

CALCULATED PROPERTIES

• Acid pKa: 9.326998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1065292
• LogD (pH = 7.4): 2.5725482
• Log P: 2.7789388
• Molar Refractivity: 92.9145 cm^3
• Polarizability: 36.639614 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder