Inchi | InChI=1S/C43H66N12O12S2.C2H4O2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;1-2(3)4/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);1H3,(H,3,4)/t22-,25-,26-,27-,28-,29-,30-,31-,35?;/m0./s1 |
InChIKey | DSZOEVVLZMNAEH-MUOBJISASA-N |
SMILES | CC(O)=O.O=C([C@H](CSSC[C@@H](C(N[C@H](C1=O)CC2=CC=C(O)C=C2)=O)N)NC([C@@H](NC([C@@H](NC(C(N1)[C@@H](C)CC)=O)CCC(N)=O)=O)CC(N)=O)=O)N(CCC3)[C@@H]3C(N[C@@H](CC(C)C)C(NCC(N)=O)=O)=O |
精确分子量 | 1066.4581 |
氢键供体数量 | 13 |
氢键受体数量 | 26 |
重原子数量 | 73 |
可旋转化学键数量 | 20 |
PSA | 436.83 |
EINECS | 228-347-5 |