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

• ChemBase ID: 304762
• Molecular Formular: C20H24NO4+
• Molecular Mass: 342.40886
• Monoisotopic Mass: 342.17053325
• SMILES: c1(c(c2c3c(c1)CC[N+]([C@H]3Cc1c2c(c(cc1)OC)O)(C)C)O)OC
• Canonical SMILES: COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
• InChI: InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
• InChIKey: YLRXAIKMLINXQY-ZDUSSCGKSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-3,16-dihydroxy-4,15-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
• IUPAC Traditional name: magnoflorine
• Synonyms: Magnoflorine

Database IDs

• CAS Number: 2141-09-5

CALCULATED PROPERTIES

• Acid pKa: 9.111512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3686291
• LogD (pH = 7.4): -0.8156884
• Log P: -1.3833978
• Molar Refractivity: 108.8281 cm^3
• Polarizability: 38.408386 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown cryst.

Product Information

• Purity: 98.5