| Properties | Image |
|---|
| MNX_ID | MNXM4080 |
 |
| reference | biggM:5dhf |
| formula | C39H43N11O18 |
| global charge | -6 |
| mol weight | 953.832 |
| InChIKey | NJUDVMBTTGOOLD-GKBRVULUSA-H |
| InChI | InChI=1S/C39H49N11O18/c40-20(33(59)60)5-9-24(51)19(13-27(54)55)39(25(52)10-6-21(41)34(61)62,37(67)68-28(56)12-8-23(43)36(65)66)50(26(53)11-7-22(42)35(63)64)32(58)16-1-3-17(4-2-16)45-14-18-15-46-30-29(47-18)31(57)49-38(44)48-30/h1-4,19-23H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/p-6/t19?,20?,21?,22?,23?,39-/m0/s1 |
| SMILES | [NH-]C1=NC2=C(N=C(CNC3=CC=C(C(=O)N(C(=O)CCC(N)C(=O)[O-])[C@@](C(=O)CCC(N)C(=O)[O-])(C(=O)OC(=O)CCC(N)C(=O)[O-])C(CC(=O)[O-])C(=O)CCC(N)C(=O)[O-])C=C3)CN2)C(O)=N1 |
MNX internals
| InChI (mnx) | InChI=1/C39H49N11O18/c40-20(33(59)60)5-9-24(51)19(13-27(54)55)39(25(52)10-6-21(41)34(61)62,37(67)68-28(56)12-8-23(43)36(65)66)50(26(53)11-7-22(42)35(63)64)32(58)16-1-3-17(4-2-16)45-14-18-15-46-30-29(47-18)31(57)49-38(44)48-30/h1-4,19-23H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/t19?,20?,21?,22?,23?,39-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:17](=[N:45][CH2:14][C:18]2=[N:47][C:29]3=[C:30]([NH:46][CH2:15]2)[NH:48][C:38](=[NH:44])[N-:49][C:31]3=[O:57])[CH:4]=[CH:2][C:16]1=[C:32]([N:50]([C:26]([CH2:11][CH2:7][CH:22]([C:35](=[O:63])[OH:64])[NH2:42])=[O:53])[C@@:39]([CH:19]([CH2:13][C:27](=[O:54])[OH:55])[C:24]([CH2:9][CH2:5][CH:20]([C:33](=[O:59])[OH:60])[NH3+:40])=[O:51])([C:25]([CH2:10][CH2:6][CH:21]([C:34](=[O:61])[OH:62])[NH2:41])=[O:52])[C:37](=[O:67])[O:68][C:28]([CH2:12][CH2:8][CH:23]([C:36](=[O:65])[OH:66])[NH2:43])=[O:56])[OH:58] |
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