| Properties | Image |
|---|
| MNX_ID | MNXM744779 |
 |
| reference | biggM:lstnm7 |
| formula | C28H31ClN6O7 |
| global charge | 0 |
| mol weight | 599.044 |
| InChIKey | NGFMQMUIOUSHGR-UHFFFAOYSA-N |
| InChI | InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41) |
| SMILES | CCCCC1=NC(Cl)=C(CO)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/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/t21?,22?,23?,24?,27? |
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| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:8][C:20]1=[N:30][C:25]([Cl:29])=[C:19]([CH2:14][OH:36])[N:34]1[CH2:13][C:15]1=[CH:10][CH:12]=[C:16]([C:17]2=[CH:6][CH:4]=[CH:5][CH:7]=[C:18]2[C:26]2=[N:32][N:35]([CH:27]3[CH:23]([OH:39])[CH:21]([OH:37])[CH:22]([OH:38])[CH:24]([C:28](=[O:40])[OH:41])[O:42]3)[N:33]=[N:31]2)[CH:11]=[CH:9]1 |
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