72401-36-6 ((methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo13.3.1.0^{4,12}.0^{5,10}nonadeca-4(12),5,7,9-tetraen-13-yl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo10.6.1.0^{1,9}.0^{2,7}.0^{16,19}nonadeca-2(7),3,5,13-tetraene-10-carboxylate)

CAS号:
72401-36-6
英文名称:
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo13.3.1.0^{4,12}.0^{5,10}nonadeca-4(12),5,7,9-tetraen-13-yl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo10.6.1.0^{1,9}.0^{2,7}.0^{16,19}nonadeca-2(7),3,5,13-tetraene-10-carboxylate
分子式:
C46H58N4O9
分子量:
810.974133014679

methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo13.3.1.0^{4,12}.0^{5,10}nonadeca-4(12),5,7,9-tetraen-13-yl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo10.6.1.0^{1,9}.0^{2,7}.0^{16,19}nonadeca-2(7),3,5,13-tetraene-10-carboxylate(72401-36-6)名称与标识符

名称

英文别名:
vinblastine;methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo13.3.1.0^{4,12}.0^{5,10}nonadeca-4(12),5,7,9-tetraen-13-yl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo10.6.1.0^{1,9}.0^{2,7}.0^{16,19}nonadeca-2(7),3,5,13-tetraene-10-carboxylate;CHEMBL22969;Vincaleukoblastine;SCHEMBL6146;NCI60_004200;methyl acetoxy-ethyl-(ethyl-hydroxy-methoxycarbonyl-[?]yl)-hydroxy-methoxy-methyl-[?]carboxylate;HMS2090K05;NCGC00181127-01;72401-36-6;SCHEMBL17813675;BRD-K12515392-065-01-7;FV73878;(+)-vinblastine;C07201;865-21-4;CHEBI:27375;EN300-130971;Q282629;VLB;Vinblastine (Vincaleucoblastine);NS00003095;NCGC00263548-26;Vinblastine (INN);AB01273959-01;BDBM227643;methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate;Vinblastina (TN);NCGC00181127-02;methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]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^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;AB01273959-02;AKOS015969678;NCGC00263548-07;D08675;NCGC00263548-19;132142-72-4;

标识符

InChIKey:
JXLYSJRDGCGARV-XQKSVPLYSA-N
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+/m1/s1
SMILES:
O(C(C)=O)[C@H]1[C@](C(=O)OC)([C@H]2[C@@]3(C4C=C([C@]5(C(=O)OC)C6=C(C7C=CC=CC=7N6)CCN6C[C@](CC)(C[C@@H](C6)C5)O)C(=CC=4N2C)OC)CCN2CC=C[C@]1(CC)[C@H]23)O

methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo13.3.1.0^{4,12}.0^{5,10}nonadeca-4(12),5,7,9-tetraen-13-yl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo10.6.1.0^{1,9}.0^{2,7}.0^{16,19}nonadeca-2(7),3,5,13-tetraene-10-carboxylate(72401-36-6)物化性质

实验特性

  • LogP : log Kow = 3.70

计算特性

  • 精确分子量 : 810.42037944Da
  • 氢键供体数量 : 3
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 10
  • 同位素质量 : 810.42037944Da
  • 重原子数量 : 59
  • 复杂度 : 1700
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.7
  • 拓扑分子极性表面积 : 154Ų

methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo13.3.1.0^{4,12}.0^{5,10}nonadeca-4(12),5,7,9-tetraen-13-yl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo10.6.1.0^{1,9}.0^{2,7}.0^{16,19}nonadeca-2(7),3,5,13-tetraene-10-carboxylate(72401-36-6)相关文献