| Properties | Image |
|---|
| MNX_ID | MNXM1108008 |
 |
| reference | sabiorkM:2072 |
| formula | C42H52FeN8O6S2 |
| global charge | 0 |
| mol weight | 884.907 |
| InChIKey | WFVBWSTZNVJEAY-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;+2/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)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)[O-])c4C)c(C)c3C(C)SCC(N)C(=O)[N-]C.[Fe+2] |
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;/h13-16,23-24,27-28,47,49H,9-12,17-18,43-44H2,1-8H3,(H,45,55)(H,46,56)(H,51,52)(H,53,54);/q;+2/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]([NH:45][CH3:7])=[O:55])[NH2:43])[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+2:59] |
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