4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(6-{[4-({2-[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

• ChemBase编号: 184260
• 分子式: C62H52N6O18S2
• 平均质量: 1233.23568
• 单一同位素质量: 1232.27795085
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)nc(c(=O)[nH]c1=O)SCCCCSc1nn(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)[nH]c1=O
• Canonical SMILES: O=C(c1ccccc1)OC1C(OC(=O)c2ccccc2)C(OC1n1nc(SCCCCSc2nn(c(=O)[nH]c2=O)C2OC(C(C2OC(=O)c2ccccc2)OC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O)COC(=O)c1ccccc1
• InChI: InChI=1S/C62H52N6O18S2/c69-49-51(65-67(61(77)63-49)53-47(85-59(75)41-29-15-5-16-30-41)45(83-57(73)39-25-11-3-12-26-39)43(81-53)35-79-55(71)37-21-7-1-8-22-37)87-33-19-20-34-88-52-50(70)64-62(78)68(66-52)54-48(86-60(76)42-31-17-6-18-32-42)46(84-58(74)40-27-13-4-14-28-40)44(82-54)36-80-56(72)38-23-9-2-10-24-38/h1-18,21-32,43-48,53-54H,19-20,33-36H2,(H,63,69,77)(H,64,70,78)
• InChIKey: CGMMOFSRGVYESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(6-{[4-({2-[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate
• IUPAC传统名: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(6-{[4-({2-[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-4H-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-4H-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

登记号

• PubChem SID: 164240170
• PubChem CID: 16132480

理论计算性质

• Acid pKa: 7.250898
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): 11.919338
• LogD (pH = 7.4): 11.470525
• Log P: 11.926924
• 摩尔折射率: 311.8146 cm^3
• 极化性: 121.79704 Å^3
• 极化表面积: 299.8 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds