(9S)-5-hydroxy-4,15,16-trimethoxy-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: 305102
• Molecular Formular: C21H26NO4+
• Molecular Mass: 356.43544
• Monoisotopic Mass: 356.18618332
• SMILES: c1(c(c2c3c(c1)CC[N+]([C@H]3Cc1c2cc(c(c1)O)OC)(C)C)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3[N+](CC2)(C)C)O
• InChI: InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
• InChIKey: FGUCOPALAZXICJ-HNNXBMFYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-5-hydroxy-4,15,16-trimethoxy-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: (9S)-5-hydroxy-4,15,16-trimethoxy-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
• Synonyms: Xanthoplanine

Database IDs

• CAS Number: 6872-88-4

CALCULATED PROPERTIES

• Acid pKa: 9.597712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2327706
• LogD (pH = 7.4): -0.96682143
• Log P: -1.2375038
• Molar Refractivity: 113.3104 cm^3
• Polarizability: 40.31923 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown powder