(1S,9S)-11-[(5-{[3-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(4-chlorophenyl)-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-ium

• ChemBase ID: 186717
• Molecular Formular: C40H34Cl2N6O6S2
• Molecular Mass: 829.77056
• Monoisotopic Mass: 828.1358302
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])c1ccc(cc1)Cl)C(c1c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)Cl)c1cc(C[NH+]2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)Cl)c1c([O-])[nH]c(=S)n(c1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C40H34Cl2N6O6S2/c1-54-30-14-5-22(16-24(30)20-45-17-21-15-23(19-45)29-3-2-4-31(49)46(29)18-21)32(33-35(50)43-39(55)47(37(33)52)27-10-6-25(41)7-11-27)34-36(51)44-40(56)48(38(34)53)28-12-8-26(42)9-13-28/h2-14,16,21,23,32,50-51H,15,17-20H2,1H3,(H,43,55)(H,44,56)
• InChIKey: ZMBYNKQQTPKGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(5-{[3-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(4-chlorophenyl)-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium
• IUPAC Traditional name: (1S,9S)-11-[(5-{[1-(4-chlorophenyl)-4-hydroxy-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl][1-(4-chlorophenyl)-4-oxido-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium

Database IDs

• PubChem SID: 164242627
• PubChem CID: 16396648

CALCULATED PROPERTIES

• Acid pKa: 6.1117263
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.369984
• LogD (pH = 7.4): 3.1536393
• Log P: 3.6167092
• Molar Refractivity: 265.1982 cm^3
• Polarizability: 85.023056 Å^3
• Polar Surface Area: 141.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds