(1R,9S)-11-[(5-{[6-hydroxy-3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(2-methylphenyl)-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: 186610
• Molecular Formular: C42H40N6O6S2
• Molecular Mass: 788.9336
• Monoisotopic Mass: 788.24507503
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])c1c(C)cccc1)C(c1c(=O)n(c(=S)[nH]c1O)c1c(C)cccc1)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)c1ccccc1C)c1c([O-])[nH]c(=S)n(c1=O)c1ccccc1C
• InChI: InChI=1S/C42H40N6O6S2/c1-23-9-4-6-11-29(23)47-39(52)35(37(50)43-41(47)55)34(36-38(51)44-42(56)48(40(36)53)30-12-7-5-10-24(30)2)26-15-16-32(54-3)28(18-26)22-45-19-25-17-27(21-45)31-13-8-14-33(49)46(31)20-25/h4-16,18,25,27,34,50-51H,17,19-22H2,1-3H3,(H,43,55)(H,44,56)
• InChIKey: ZIJJXKHJDYBGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(5-{[6-hydroxy-3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(2-methylphenyl)-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: (1R,9S)-11-[(5-{[4-hydroxy-1-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl][1-(2-methylphenyl)-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: 164242520
• PubChem CID: 16396619

CALCULATED PROPERTIES

• Acid pKa: 6.4351454
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.1608443
• LogD (pH = 7.4): 3.4344456
• Log P: 3.6677475
• Molar Refractivity: 265.671 cm^3
• Polarizability: 84.79082 Å^3
• Polar Surface Area: 141.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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