863918-60-9
1-ALPHA-O-BENZYL-N-ACETYLMURAMYL-ALA-D-ISOGLN-LYS(TRANS(M-NITROCINNAMOYL)-NH2)-NH2
Name1-ALPHA-O-BENZYL-N-ACETYLMURAMYL-ALA-D-ISOGLN-LYS(TRANS(M-NITROCINNAMOYL)-NH2)-NH2
1Identification
【Name】
1-ALPHA-O-BENZYL-N-ACETYLMURAMYL-ALA-D-ISOGLN-LYS(TRANS(M-NITROCINNAMOYL)-NH2)-NH2
【CAS】
【MDL】
MFCD09039059
【English Synonyms】
【Formula】
C41 H56 N8 O14
【MolWeight】
884.935
【Inchi】
InChI=1S/C41H56N8O14/c1-23(45-40(58)24(2)62-36-34(46-25(3)51)41(63-31(21-50)35(36)54)61-22-27-10-5-4-6-11-27)39(57)48-30(38(43)56)16-18-33(53)47-29(37(42)55)14-7-8-19-44-32(52)17-15-26-12-9-13-28(20-26)49(59)60/h4-6,9-13,15,17,20,23-24,29-31,34-36,41,50,54H,7-8,14,16,18-19,21-22H2,1-3H3,(H2,42,55)(H2,43,56)(H,44,52)(H,45,58)(H,46,51)(H,47,53)(H,48,57)/b17-15+/t23-,24+,29-,30+,31+,34+,35+,36+,41-/m0/s1
【InChIKey】
InChIKey=KMVFLMCZFRXUJZ-UMEULFLQSA-N
【SMILES】
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)/C=C/c1cccc(c1)[N+](=O)[O-])C(=O)N)C(=O)N)NC(=O)[C@@H](C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OCc3ccccc3)NC(=O)C
【MOL File】
1-ALPHA-O-BENZYL-N-A….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:9
H bond acceptor:22
XLogP3:-2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-ALPHA-O-BENZYL-N-ACETYLMURAMYL-ALA-D-ISOGLN-LYS(TRANS(M-NITROCINNAMOYL)-NH2)-NH2.cml