| Properties | Image |
|---|
| MNX_ID | MNXM1184264 |
 |
| reference | envipathM:...023aeef586e3 |
| formula | C31H39N3O9 |
| global charge | -2 |
| mol weight | 597.665 |
| InChIKey | ZJGXPJPWBMHOMT-UHFFFAOYSA-L |
| InChI | InChI=1S/C31H41N3O9/c1-19(26(29(39)40)28(38)30(41)42)10-6-4-5-9-15-43-25(36)14-13-20-16-21(31(2,3)18-35)27(37)24(17-20)34-32-22-11-7-8-12-23(22)33-34/h7-8,11-12,16-17,19,26,28,35,37-38H,4-6,9-10,13-15,18H2,1-3H3,(H,39,40)(H,41,42)/p-2 |
| SMILES | CC(CCCCCCOC(=O)CCC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(C(C)(C)CO)=C1)C(C(=O)[O-])C(O)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C31H41N3O9/c1-19(26(29(39)40)28(38)30(41)42)10-6-4-5-9-15-43-25(36)14-13-20-16-21(31(2,3)18-35)27(37)24(17-20)34-32-22-11-7-8-12-23(22)33-34/h7-8,11-12,16-17,19,26,28,35,37-38H,4-6,9-10,13-15,18H2,1-3H3,(H,39,40)(H,41,42)/t19?,26?,28? |
 |
| SMILES (mnx) | [CH3:1][CH:19]([CH2:10][CH2:6][CH2:4][CH2:5][CH2:9][CH2:15][O:43][C:25]([CH2:14][CH2:13][C:20]1=[CH:16][C:21]([C:31]([CH3:2])([CH3:3])[CH2:18][OH:35])=[C:27]([OH:37])[C:24]([N:34]2[N:32]=[C:22]3[CH:11]=[CH:7][CH:8]=[CH:12][C:23]3=[N:33]2)=[CH:17]1)=[O:36])[CH:26]([CH:28]([C:30](=[O:41])[OH:42])[OH:38])[C:29](=[O:39])[OH:40] |
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