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

• ChemBase编号: 313065
• 分子式: C46H58N4O9
• 平均质量: 810.97412
• 单一同位素质量: 810.42037946
• SMILES: C123[C@H]4N(CC1)CC=C[C@@]4(CC)[C@H]([C@]([C@@H]2N(c1c3cc(c(c1)OC)[C@@]1(c2[nH]c3ccccc3c2CCN2C[C@](C[C@@H](C1)C2)(O)CC)C(=O)OC)C)(O)C(=O)OC)OC(=O)C
• Canonical SMILES: COc1cc2N(C)[C@@H]3C4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
• InChI: InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44?,45-,46-/m0/s1
• InChIKey: JXLYSJRDGCGARV-JQQWJEIDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-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-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• IUPAC传统名: methyl (9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,15R,17S)-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-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• 别名: Vincaleukoblastine; Velban; Velsar; Vinblastine

登记号

• CAS号: 865-21-4

理论计算性质

• Acid pKa: 10.869524
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.6706752
• LogD (pH = 7.4): 1.8057727
• Log P: 4.1831455
• 摩尔折射率: 222.4206 cm^3
• 极化性: 87.76486 Å^3
• 极化表面积: 154.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Microtubule Associated

产品相关信息

• 成盐信息: Free Base