(1R,9S)-11-{[5-({3-[2-(cyclohex-1-en-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}({3-[2-(cyclohex-1-en-1-yl)ethyl]-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: 186011
• 分子式: C44H52N6O6S2
• 平均质量: 825.05028
• 单一同位素质量: 824.33897541
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])CCC1=CCCCC1)C(c1c(=O)n(c(=S)[nH]c1O)CCC1=CCCCC1)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)CCC1=CCCCC1)c1c([O-])[nH]c(=S)n(c1=O)CCC1=CCCCC1
• InChI: InChI=1S/C44H52N6O6S2/c1-56-34-16-15-30(22-32(34)26-47-23-29-21-31(25-47)33-13-8-14-35(51)50(33)24-29)36(37-39(52)45-43(57)48(41(37)54)19-17-27-9-4-2-5-10-27)38-40(53)46-44(58)49(42(38)55)20-18-28-11-6-3-7-12-28/h8-9,11,13-16,22,29,31,36,52-53H,2-7,10,12,17-21,23-26H2,1H3,(H,45,57)(H,46,58)
• InChIKey: CTGCWSGMWONEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-{[5-({3-[2-(cyclohex-1-en-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}({3-[2-(cyclohex-1-en-1-yl)ethyl]-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-({1-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}({1-[2-(cyclohex-1-en-1-yl)ethyl]-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: 164241921
• PubChem CID: 16396441

理论计算性质

• Acid pKa: 6.801756
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.947822
• LogD (pH = 7.4): 3.7594264
• Log P: 3.8173804
• 摩尔折射率: 278.5794 cm^3
• 极化性: 89.618744 Å^3
• 极化表面积: 141.95 Å^2
• 可自由旋转的化学键: 12
• 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