(1S,9S)-11-({5-[(6-hydroxy-4-oxo-1,3-diphenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(6-oxido-4-oxo-1,3-diphenyl-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编号: 187572
• 分子式: C52H44N6O6S2
• 平均质量: 913.07236
• 单一同位素质量: 912.27637516
• SMILES: c1(c(n(c(=S)n(c1=O)c1ccccc1)c1ccccc1)[O-])C(c1c(n(c(=S)n(c1=O)c1ccccc1)c1ccccc1)O)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)n(c2ccccc2)c(=S)n(c1=O)c1ccccc1)c1c([O-])n(c2ccccc2)c(=S)n(c1=O)c1ccccc1
• InChI: InChI=1S/C52H44N6O6S2/c1-64-42-26-25-34(28-36(42)32-53-29-33-27-35(31-53)41-23-14-24-43(59)54(41)30-33)44(45-47(60)55(37-15-6-2-7-16-37)51(65)56(48(45)61)38-17-8-3-9-18-38)46-49(62)57(39-19-10-4-11-20-39)52(66)58(50(46)63)40-21-12-5-13-22-40/h2-26,28,33,35,44,60,62H,27,29-32H2,1H3/t33?,35-/m0/s1
• InChIKey: ZHOCWHLKCHVNGG-XZEQTHJSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({5-[(6-hydroxy-4-oxo-1,3-diphenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)(6-oxido-4-oxo-1,3-diphenyl-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传统名: (1S,9S)-11-({5-[(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)(4-oxido-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methyl]-2-methoxyphenyl}methyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium

登记号

• PubChem SID: 164243482
• PubChem CID: 16396858

理论计算性质

• Acid pKa: 7.3055873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.863183
• LogD (pH = 7.4): 7.1854234
• Log P: 7.0852594
• 摩尔折射率: 304.9372 cm^3
• 极化性: 100.440994 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds