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

• ChemBase ID: 304732
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c3c(c1)CCN([C@H]3Cc1c2c(c(cc1)OC)OC)C)OC)O
• Canonical SMILES: COc1ccc2c(c1OC)c1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C20H23NO4/c1-21-8-7-12-10-14(22)19(24-3)18-16(12)13(21)9-11-5-6-15(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
• InChIKey: MMPSCNRRQGVBGG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-3,4,16-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-15-ol
• IUPAC Traditional name: (9S)-3,4,16-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-15-ol
• Synonyms: 2-Hydroxy-1,10,11-trimethoxyaporphine; Litseglutine B

Database IDs

• CAS Number: 25368-01-8

CALCULATED PROPERTIES

• Acid pKa: 9.80157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2582603
• LogD (pH = 7.4): 2.7243655
• Log P: 2.9248328
• Molar Refractivity: 97.3968 cm^3
• Polarizability: 38.556065 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder