methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 177802
• 分子式: C35H36N2O14
• 平均质量: 708.66534
• 单一同位素质量: 708.21665384
• SMILES: c1(ccc2c(c1)c(c1c(n2)c2n(C1)c(=O)c1c(c2)[C@@](C(=O)OC1)(O)CC)CC)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)c(CC)c2c(n3)c3n(C2)c(=O)c2c(c3)[C@@](O)(CC)C(=O)OC2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H36N2O14/c1-7-19-20-11-18(50-33-30(49-17(5)40)28(48-16(4)39)27(47-15(3)38)29(51-33)32(42)45-6)9-10-24(20)36-26-21(19)13-37-25(26)12-23-22(31(37)41)14-46-34(43)35(23,44)8-2/h9-12,27-30,33,44H,7-8,13-14H2,1-6H3/t27-,28-,29-,30+,33+,35-/m0/s1
• InChIKey: ZWCGJLONGJMIPG-YKIVVOOKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}oxane-2-carboxylate
• 别名: (S)-4,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate; SN-38 Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester

登记号

• CAS号: 121098-77-9
• PubChem SID: 164233712
• PubChem CID: 71752213

理论计算性质

• Acid pKa: 11.709157
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 1.3861063
• LogD (pH = 7.4): 1.3959955
• Log P: 1.3961447
• 摩尔折射率: 170.351 cm^3
• 极化性: 68.663055 Å^3
• 极化表面积: 203.39 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - S589995

Protected Irinotecan metabolite.