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

• ChemBase ID: 304734
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c3c(c1)CCN([C@H]3Cc1c2cc(c(c1)O)OC)C)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3N(CC2)C)O
• InChI: InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
• InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-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(7),3,5,13,15-hexaen-5-ol
• IUPAC Traditional 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(7),3,5,13,15-hexaen-5-ol
• Synonyms: N-Methyllaurotetanine; Lauroscholtzine

Database IDs

• CAS Number: 2169-44-0

CALCULATED PROPERTIES

• Acid pKa: 9.711352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3148781
• LogD (pH = 7.4): 2.744602
• Log P: 2.9248328
• Molar Refractivity: 97.3968 cm^3
• Polarizability: 38.550686 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5