28068-12-4 (抗霉素A4a,Antimycin A4a)

抗霉素A4a(28068-12-4)名称与标识符

名称

英文别名:
Propanoic acid,2-methyl-,(2R,3S,6S,7R,8R)-8-butyl-3-[[3-(formylamino)-2-hydroxybenzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-ylester;Propanoic acid,2-methyl-,(2R,3S,6S,7R,8R)-8-butyl-3-[[3-(formylamino)-2-hydroxybenzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-diox;1,5-Dioxonane, propanoic acid deriv.;Antimycin A4a;Isobutyricacid, 8-ester withN-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamidosalicylamide(8CI);Salicylamide,N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamido-,8-isobutyrate (8CI);3471OQ4074;Q27256335;Salicylamide, N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamido-, 8-isobutyrate;Propanoic acid, 2-methyl-, 4-butyl-8-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,7-dimethyl-5,9-dioxo-1,5-dioxonan-3-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))-;UNII-3471OQ4074;28068-12-4;PROPANOIC ACID, 2-METHYL-, (2R,3S,6S,7R,8R)-8-BUTYL-3-((3-(FORMYLAMINO)-2-HYDROXYBENZOYL)AMINO)-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL ESTER;ISOBUTYRIC ACID, 8-ESTER WITH N-(7-BUTYL-8-HYDROXY-4,9-DIMETHYL-2,6-DIOXO-1,5-DIOXONAN-3-YL)-3-FORMAMIDOSALICYLAMIDE;

标识符

InChIKey:
LJLBEVFUKYLRNR-UHRLKCEPSA-N
Inchi:
1S/C25H34N2O9/c1-6-7-9-17-21(36-23(31)13(2)3)15(5)35-25(33)19(14(4)34-24(17)32)27-22(30)16-10-8-11-18(20(16)29)26-12-28/h8,10-15,17,19,21,29H,6-7,9H2,1-5H3,(H,26,28)(H,27,30)/t14-,15+,17-,19+,21+/m1/s1
SMILES:
O(C(C(C)C)=O)[C@H]1[C@H](C)OC([C@H]([C@@H](C)OC([C@@H]1CCCC)=O)NC(C1C=CC=C(C=1O)NC=O)=O)=O

抗霉素A4a(28068-12-4)物化性质

计算特性

  • 精确分子量 : 506.22643067g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 9
  • 同位素质量 : 506.22643067g/mol
  • 重原子数量 : 36
  • 复杂度 : 802
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 4
  • 拓扑分子极性表面积 : 157

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