Inchi | 1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 |
InChIKey | AYLPVIWBPZMVSH-FCKMLYJASA-N |
SMILES | CC[C@@H]([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H]1CCCN1C([C@@H]2CCC(N2)=O)=O)=O)CO)=O)CCCCN)=O)CC(O)=O)=O)C)=O)CC3=CC=CC=C3)=O)C(NCC(N[C@H](C(N[C@H](C(N)=O)CCSC)=O)CC(C)C)=O)=O)C |
精确分子量 | 1187.60000 |
氢键供体数量 | 14 |
氢键受体数量 | 28 |
重原子数量 | 83 |
可旋转化学键数量 | 46 |
PSA | 463.25000 |
LogP | 1.62520 |