| Properties | Image |
|---|
| MNX_ID | MNXM1584929 |
 |
| reference | seedM:cpd20565 |
| formula | C34H24N6Na4O14S4 |
| global charge | 0 |
| mol weight | 960.822 |
| InChIKey | SQQCHLZFMKWMPW-UHFFFAOYSA-J |
| InChI | InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,39,41H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4 |
| SMILES | CC1=CC(=C2C=CC(=NNc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)C(C)=C2)C=CC1=NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,39,41H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/b18-17?,37-25?,38-26?,40-32?;;;; |
 |
| SMILES (mnx) | [CH3:1][C:15]1=[CH:7][C:17](=[C:18]2[CH:4]=[CH:6][C:26](=[N:38][N:40]=[C:32]3[C:28]([S:58](=[O:52])(=[O:53])[OH:54])=[CH:12][c:20]4[cH:10][c:22]([S:56](=[O:46])(=[O:47])[OH:48])[cH:14][c:24]([NH2:36])[c:30]4[C:34]3=[O:42])[C:16]([CH3:2])=[CH:8]2)[CH:3]=[CH:5][C:25]1=[N:37][NH:39][c:31]1[c:27]([S:57](=[O:49])(=[O:50])[OH:51])[cH:11][c:19]2[cH:9][c:21]([S:55](=[O:43])(=[O:44])[OH:45])[cH:13][c:23]([NH2:35])[c:29]2[c:33]1[OH:41].[Na+:59].[Na+:60].[Na+:61].[Na+:62] |
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