(1R,9S)-11-({5-[(6-hydroxy-4-oxo-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(6-oxido-4-oxo-3-phenyl-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: 186072
• Molecular Formular: C40H36N6O6S2
• Molecular Mass: 760.88044
• Monoisotopic Mass: 760.2137749
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])c1ccccc1)C(c1c(=O)n(c(=S)[nH]c1O)c1ccccc1)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)c1ccccc1)c1c([O-])[nH]c(=S)n(c1=O)c1ccccc1
• InChI: InChI=1S/C40H36N6O6S2/c1-52-30-16-15-24(18-26(30)22-43-19-23-17-25(21-43)29-13-8-14-31(47)44(29)20-23)32(33-35(48)41-39(53)45(37(33)50)27-9-4-2-5-10-27)34-36(49)42-40(54)46(38(34)51)28-11-6-3-7-12-28/h2-16,18,23,25,32,48-49H,17,19-22H2,1H3,(H,41,53)(H,42,54)
• InChIKey: ZKLSVVSNZGPHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-({5-[(6-hydroxy-4-oxo-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(6-oxido-4-oxo-3-phenyl-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-6-oxo-1-phenyl-2-sulfanylidene-3H-pyrimidin-5-yl)(4-oxido-6-oxo-1-phenyl-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: 164241982
• PubChem CID: 16396460

CALCULATED PROPERTIES

• Acid pKa: 6.3652043
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1395137
• LogD (pH = 7.4): 2.3096843
• Log P: 2.5669243
• Molar Refractivity: 255.5886 cm^3
• Polarizability: 81.261925 Å^3
• Polar Surface Area: 141.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds