(1R,9S)-11-[(5-{[6-hydroxy-3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(4-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编号: 186960
• 分子式: C42H40N6O6S2
• 平均质量: 788.9336
• 单一同位素质量: 788.24507503
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])c1ccc(cc1)C)C(c1c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)C)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)C)c1c([O-])[nH]c(=S)n(c1=O)c1ccc(cc1)C
• InChI: InChI=1S/C42H40N6O6S2/c1-23-7-12-29(13-8-23)47-39(52)35(37(50)43-41(47)55)34(36-38(51)44-42(56)48(40(36)53)30-14-9-24(2)10-15-30)26-11-16-32(54-3)28(18-26)22-45-19-25-17-27(21-45)31-5-4-6-33(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: HCLMCMNCIYCJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-[(5-{[6-hydroxy-3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][3-(4-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传统名: (1R,9S)-11-[(5-{[4-hydroxy-1-(4-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl][1-(4-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

登记号

• PubChem SID: 164242870
• PubChem CID: 16396702

理论计算性质

• Acid pKa: 6.405746
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.1633096
• LogD (pH = 7.4): 3.3937733
• Log P: 3.6373103
• 摩尔折射率: 265.671 cm^3
• 极化性: 84.78871 Å^3
• 极化表面积: 141.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds