(1S,13S,15S,17S)-13-[(1R,9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-8-formyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-1-ium-1-olate

• ChemBase编号: 179506
• 分子式: C46H56N4O11
• 平均质量: 840.95704
• 单一同位素质量: 840.39455863
• SMILES: [C@@]123[C@H]([C@@]([C@H]([C@]4([C@@H]1N(CC2)CC=C4)CC)OC(=O)C)(O)C(=O)OC)N(c1c3cc([C@@]2(c3c(c4c([nH]3)cccc4)CC[N@+]3(C[C@@](C[C@H](C2)C3)(CC)O)[O-])C(=O)OC)c(c1)OC)C=O
• Canonical SMILES: O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2C[C@@](O)(CC)C[N@@+](C2)(CCc2c1[nH]c1c2cccc1)[O-])C(=O)OC
• InChI: InChI=1S/C46H56N4O11/c1-7-42(55)22-28-23-45(40(53)59-5,36-30(14-19-50(57,24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)58-4)49(26-51)38-44(31)16-18-48-17-11-15-43(8-2,37(44)48)39(61-27(3)52)46(38,56)41(54)60-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39+,42+,43-,44-,45+,46+,50+/m1/s1
• InChIKey: RMXAXRWGUNEVQR-PQWPLOBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,13S,15S,17S)-13-[(1R,9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-8-formyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9-tetraen-1-ium-1-olate
• IUPAC传统名: (1S,13S,15S,17S)-13-[(1R,9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-8-formyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9-tetraen-1-ium-1-olate
• 别名: 22-Oxo-vincaleukoblastine 6'-Oxide; Vincristine N-Oxide

登记号

• CAS号: 947527-73-3
• PubChem SID: 164235416
• PubChem CID: 71752950

理论计算性质

• Acid pKa: 10.846874
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.64809763
• LogD (pH = 7.4): 1.1258231
• Log P: 2.003804
• 摩尔折射率: 223.5253 cm^3
• 极化性: 88.07373 Å^3
• 极化表面积: 194.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: >200°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - V314100

Potential treatment for hyperproliferative disorders