73413-78-2
N-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)PHALLACIDIN
NameN-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)PHALLACIDIN
1Identification
【Name】
N-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)PHALLACIDIN
【CAS】
【MDL】
MFCD03791065
【English Synonyms】
【Formula】
C44 H53 N11 O15 S
【MolWeight】
1008.03
【Inchi】
InChI=1S/C44H53N11O15S/c1-18(2)31-39(62)50-32(19(3)43(65)66)42(64)54(27-10-11-28(55(68)69)34-33(27)51-70-52-34)30-16-71-40-23(22-8-6-7-9-24(22)48-40)13-25(36(59)47-26(37(60)49-31)14-44(5,67)17-56)46-35(58)20(4)45-38(61)29-12-21(57)15-53(29)41(30)63/h6-11,18-21,25-26,29-32,48,56-57,67H,12-17H2,1-5H3,(H,45,61)(H,46,58)(H,47,59)(H,49,60)(H,50,62)(H,65,66)/t19-,20-,21-,25-,26-,29-,30-,31-,32+,44?/m0/s1
【InChIKey】
InChIKey=HFPJHLOQPDINRZ-ZAKSBDSSSA-N
【SMILES】
C[C@H]1C(=O)N[C@H]2Cc3c4ccccc4[nH]c3SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)(CO)O)C(C)C)[C@H](C)C(=O)O)c6ccc(c7c6non7)[N+](=O)[O-]
【MOL File】
N-(7-NITROBENZ-2-OXA….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:10
H bond acceptor:26
XLogP3:-2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)PHALLACIDIN.cml