2292123-03-4 (CAP 3,(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-(benzyloxy)-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl tris(2-((S)-2-amino-3-methylbutanamido)acetate))

结构式:
CAS号:
2292123-03-4
中文名称:
CAP 3
英文名称:
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-(benzyloxy)-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl tris(2-((S)-2-amino-3-methylbutanamido)acetate)
分子式:
C52H82N6O11
分子量:
967.241095066071

CAP 3(2292123-03-4)名称与标识符

名称

英文别名:
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-(benzyloxy)-5-oxopentan-2-yl)-10,13-dimethylhexadecah;

标识符

InChIKey:
XOMVHDKAGAIFOU-ZJADFBSCSA-N
Inchi:
1S/C52H82N6O11/c1-28(2)45(53)48(63)56-24-41(60)67-34-19-20-51(8)33(21-34)22-38(68-42(61)25-57-49(64)46(54)29(3)4)44-36-17-16-35(31(7)15-18-40(59)66-27-32-13-11-10-12-14-32)52(36,9)39(23-37(44)51)69-43(62)26-58-50(65)47(55)30(5)6/h10-14,28-31,33-39,44-47H,15-27,53-55H2,1-9H3,(H,56,63)(H,57,64)(H,58,65)/t31-,33+,34-,35-,36+,37+,38-,39+,44+,45+,46+,47+,51+,52-/m1/s1
SMILES:
O(C(CNC([C@H](C(C)C)N)=O)=O)[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3C[C@H]([C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)OCC3C=CC=CC=3)[C@]21C)OC(CNC([C@H](C(C)C)N)=O)=O)OC(CNC([C@H](C(C)C)N)=O)=O

CAP 3(2292123-03-4)物化性质

计算特性

  • 氢键供体数量 : 6
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 25
  • 重原子数量 : 69
  • 复杂度 : 1810
  • 疏水参数计算参考值(XlogP) : 6.5
  • 拓扑分子极性表面积 : 271

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