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

• ChemBase ID: 305926
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(c(c2c3c(c1)CCN[C@H]3Cc1c2cc(c(c1)O)OC)OC)O
• Canonical SMILES: COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1
• InChI: InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1
• InChIKey: KYVJVURXKAZJRK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-4,16-dimethoxy-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-5,15-diol
• IUPAC Traditional name: (9S)-4,16-dimethoxy-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-5,15-diol
• Synonyms: Norboldine; Laurolitsine

Database IDs

• CAS Number: 5890-18-6

CALCULATED PROPERTIES

• Acid pKa: 9.690188
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.76507384
• LogD (pH = 7.4): 0.38369763
• Log P: 1.6697154
• Molar Refractivity: 87.6198 cm^3
• Polarizability: 34.791344 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5