72902-38-6 (Maytansine, 2'-de(acetylmethylamino)-O(20)-demethyl-2'-methyl-,Maytansine, 2'-de(acetylmethylamino)-o(20)-demethyl-2'-methyl-)

CAS号:
72902-38-6
中文名称:
Maytansine, 2'-de(acetylmethylamino)-O(20)-demethyl-2'-methyl-
英文名称:
Maytansine, 2'-de(acetylmethylamino)-o(20)-demethyl-2'-methyl-
分子式:
C31H41ClN2O9
分子量:
621.118248701096
API:

Maytansine, 2'-de(acetylmethylamino)-O(20)-demethyl-2'-methyl-(72902-38-6)名称与标识符

名称

中文别名:
Maytansine, 2'-de(acetylmethylamino)-O(20)-demethyl-2'-methyl-;
英文别名:
Maytansine, 2'-de(acetylmethylamino)-o(20)-demethyl-2'-methyl-;(1S,2R,3R,5S,6S,20R,21S)-11-chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<sup>10,14</sup>.0<sup>3,5</sup>]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate;Maytansine, 2'-de(acetylmethylamino)-O20-demethyl-2'-methyl-;4,24-Dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosane, maytansine deriv.;ANSAMITOCIN DERIV;NSC-314018;72902-38-6;[(18E)-11-chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate;TN-006;NSC314018;

标识符

InChIKey:
YQVKSZNVVCIETH-LZPFAXMTSA-N
Inchi:
1S/C31H41ClN2O9/c1-16(2)28(37)42-24-14-25(36)34(6)20-12-19(13-21(35)26(20)32)11-17(3)9-8-10-23(40-7)31(39)15-22(41-29(38)33-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,35,39H,11,14-15H2,1-7H3,(H,33,38)/b10-8+,17-9?
SMILES:
ClC1C(=CC2CC(C)=CC=CC(C3(CC(C(C)C4C(C)(C(CC(N(C)C=1C=2)=O)OC(C(C)C)=O)O4)OC(N3)=O)O)OC)O |t:9|

Maytansine, 2'-de(acetylmethylamino)-O(20)-demethyl-2'-methyl-(72902-38-6)物化性质

实验特性

  • PSA : 147.16

计算特性

  • 精确分子量 : 620.25023
  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 4
  • 同位素质量 : 620.2500586g/mol
  • 重原子数量 : 43
  • 复杂度 : 1130
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 7
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.808
  • 拓扑分子极性表面积 : 147Ų

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