| Properties | Image |
|---|
| MNX_ID | MNXM1108007 |
 |
| reference | sabiorkM:1937 |
| formula | C42H52FeN8O6S2 |
| global charge | 1 |
| mol weight | 884.907 |
| InChIKey | LJXGOQXYUKNTOR-VQGVYVAWSA-L |
| InChI | InChI=1S/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+3/p-2/b29-13-,30-14-,31-13-,32-15-,33-16-,34-16-,35-14-,36-15-; |
| SMILES | CN=C(O)C(N)CSC(C)C1=C(C)/C2=C/C3=C(C(C)SCC(N)C(=O)[N-]C)C(C)=C(/C=C4NC(=C\C5=N/C(=C\C1=N2)C(C)=C5CCC(=O)O)/C(CCC(=O)[O-])=C\4C)N3.[Fe+3] |
MNX internals
| InChI (mnx) | InChI=1/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+3/b29-13-,30-14-,31-13-,32-15-,33-16-,34-16-,35-14-,36-15-;/t23?,24?,27?,28?; |
 |
| SMILES (mnx) | [CH3:1][C:19]1=[C:25]([CH2:9][CH2:11][C:37](=[O:51])[OH:52])/[C:33]2=[CH:16]/[C:34]3=[N:48]/[C:30](=[CH:14]\[C:35]4=[N:50]/[C:32](=[CH:15]\[C:36]5=[C:39]([CH:23]([CH3:5])[S:57][CH2:17][CH:27]([C:41]([N-:45][CH3:7])=[O:55])[NH3+:43])[C:21]([CH3:3])=[C:31](/[CH:13]=[C:29]/1[NH:47]2)[NH:49]5)[C:22]([CH3:4])=[C:40]4[CH:24]([CH3:6])[S:58][CH2:18][CH:28]([C:42](=[N:46][CH3:8])[OH:56])[NH2:44])[C:20]([CH3:2])=[C:26]3[CH2:10][CH2:12][C:38](=[O:53])[OH:54].[Fe+3:59] |
|