(1R,9S)-11-[(5-{[6-hydroxy-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(4-methoxyphenyl)-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: 188457
• Molecular Formular: C42H40N6O8S2
• Molecular Mass: 820.9324
• Monoisotopic Mass: 820.23490427
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])c1ccc(cc1)OC)C(c1c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)OC)c1cc(C[NH+]2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C(c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)OC)c1ccc(c(c1)C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC)[O-]
• InChI: InChI=1S/C42H40N6O8S2/c1-54-29-12-8-27(9-13-29)47-39(52)35(37(50)43-41(47)57)34(36-38(51)44-42(58)48(40(36)53)28-10-14-30(55-2)15-11-28)24-7-16-32(56-3)26(18-24)22-45-19-23-17-25(21-45)31-5-4-6-33(49)46(31)20-23/h4-16,18,23,25,34,50-51H,17,19-22H2,1-3H3,(H,43,57)(H,44,58)
• InChIKey: PFRCZUBCJNQSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(5-{[6-hydroxy-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl][1-(4-methoxyphenyl)-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: 164244367
• PubChem CID: 16397098

CALCULATED PROPERTIES

• Acid pKa: 6.1992316
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.8381811
• LogD (pH = 7.4): 1.755235
• Log P: 2.1077907
• Molar Refractivity: 268.515 cm^3
• Polarizability: 86.310936 Å^3
• Polar Surface Area: 160.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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