2,3-dihydroxybutanedioic acid methyl (1R,10S,11R,12R,19S)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

• ChemBase编号: 160702
• 分子式: C50H60N4O15
• 平均质量: 957.0292
• 单一同位素质量: 956.40551724
• SMILES: C(C(O)C(=O)O)(O)C(=O)O.c12c([nH]c3c1CCN1C[C@H](C[C@]3(C(=O)OC)c3c(cc4c(c3)[C@@]35C(N4C=O)[C@]([C@@H]([C@]4([C@H]3N(CC=C4)CC5)CC)OC(=O)C)(C(=O)OC)O)OC)C=C(C1)CC)cccc2
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CCC1=C[C@@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N(C2[C@@]43CCN3[C@@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C=O)[nH]c2c1cccc2
• InChI: InChI=1S/C46H54N4O9.C4H6O6/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6;5-1(3(7)8)2(6)4(9)10/h9-13,15,20-22,26,29,38-40,47,55H,7-8,14,16-19,23-25H2,1-6H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,38+,39?,40+,43+,44+,45-,46-;/m0./s1
• InChIKey: YPJNYOAKPQNBJD-ZNOIXQBYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxybutanedioic acid methyl (1R,10S,11R,12R,19S)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraene-10-carboxylate
• IUPAC传统名: (.+-.)-tartaric acid methyl (1R,10S,11R,12R,19S)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraene-10-carboxylate
• 别名: 3',4'-Didehydro-4'-deoxy-22-oxo-vincaleukoblastine Ditartrate; 3',4'-Anhydroleurocristine Ditartrate; 3',4'-Anhydrovincristine Ditartrate; Anhydroleurocristine Ditartrate; Anhydrovincristine Ditartrate; 3',4'-Anhydro Vincristine Ditartrate

登记号

• PubChem SID: 162254837
• PubChem CID: 71313437

理论计算性质

• Acid pKa: 10.848425
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4559689
• LogD (pH = 7.4): 2.0908
• Log P: 3.8818994
• 摩尔折射率: 220.8023 cm^3
• 极化性: 86.9595 Å^3
• 极化表面积: 150.94 Å^2
• 可自由旋转的化学键: 13
• 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: 152-157°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A659760

A derivative of Vinblastine, an antitumor alkaloid.