15-hydroxy-6-{8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl}-9-methoxy-7λ5,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-7-ylium

• ChemBase ID: 304611
• Molecular Formular: C28H25N4O4+
• Molecular Mass: 481.5225
• Monoisotopic Mass: 481.1875803
• SMILES: c1cc(c2c(c1)c1c([nH]2)c2[n+](cc1OC)C(CCC2)c1c2c(c(cn1)OC)c1c([nH]2)c(ccc1)O)O
• Canonical SMILES: COc1cnc(c2c1c1cccc(c1[nH]2)O)C1CCCc2[n+]1cc(OC)c1c2[nH]c2c1cccc2O
• InChI: InChI=1S/C28H24N4O4/c1-35-20-12-29-27(28-22(20)14-6-3-11-19(34)25(14)31-28)17-9-5-8-16-26-23(21(36-2)13-32(16)17)15-7-4-10-18(33)24(15)30-26/h3-4,6-7,10-13,17H,5,8-9H2,1-2H3,(H3,29,31,33,34)/p+1
• InChIKey: UFGLDKPJSVKHMA-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-hydroxy-6-{8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl}-9-methoxy-7λ^5,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-7-ylium
• IUPAC Traditional name: 15-hydroxy-6-{8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl}-9-methoxy-7λ^5,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-7-ylium
• Synonyms: Picrasidine T

Database IDs

• CAS Number: 113808-03-0

CALCULATED PROPERTIES

• Acid pKa: 8.884841
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.73834705
• LogD (pH = 7.4): -0.7509777
• Log P: -0.7376669
• Molar Refractivity: 135.7892 cm^3
• Polarizability: 56.62351 Å^3
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 95.0