| Properties | Image |
|---|
| MNX_ID | MNXM744777 |
 |
| reference | biggM:lstnm4 |
| formula | C28H29ClN6O8 |
| global charge | 0 |
| mol weight | 613.027 |
| InChIKey | DJLRILXQOYOKRK-UHFFFAOYSA-N |
| InChI | InChI=1S/C28H29ClN6O8/c1-2-3-8-18-30-24(29)19(27(39)40)34(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)25-31-33-35(32-25)26-22(38)20(36)21(37)23(43-26)28(41)42/h4-7,9-12,20-23,26,36-38H,2-3,8,13H2,1H3,(H,39,40)(H,41,42) |
| SMILES | CCCCC1=NC(Cl)=C(C(=O)O)N1CC1=CC=C(C2=CC=CC=C2C2=NN(C3OC(C(=O)O)C(O)C(O)C3O)N=N2)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C28H29ClN6O8/c1-2-3-8-18-30-24(29)19(27(39)40)34(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)25-31-33-35(32-25)26-22(38)20(36)21(37)23(43-26)28(41)42/h4-7,9-12,20-23,26,36-38H,2-3,8,13H2,1H3,(H,39,40)(H,41,42)/t20?,21?,22?,23?,26? |
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| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:8][C:18]1=[N:30][C:24]([Cl:29])=[C:19]([C:27](=[O:39])[OH:40])[N:34]1[CH2:13][C:14]1=[CH:10][CH:12]=[C:15]([C:16]2=[CH:6][CH:4]=[CH:5][CH:7]=[C:17]2[C:25]2=[N:32][N:35]([CH:26]3[CH:22]([OH:38])[CH:20]([OH:36])[CH:21]([OH:37])[CH:23]([C:28](=[O:41])[OH:42])[O:43]3)[N:33]=[N:31]2)[CH:11]=[CH:9]1 |
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