| Properties | Image |
|---|
| MNX_ID | MNXM1585539 |
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| reference | biggM:5thf |
| formula | C39H45N11O18 |
| global charge | -6 |
| mol weight | 955.848 |
| InChIKey | QSLXQTFZZNUUPV-WYJPSZIUSA-H |
| InChI | InChI=1S/C39H51N11O18/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/h1-4,18-23,47H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/p-6/t18?,19?,20?,21?,22?,23?,39-/m0/s1 |
| SMILES | [NH-]c1nc(O)c2c(n1)NCC(CNc1ccc(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-])cc1)N2 |
MNX internals
| InChI (mnx) | InChI=1/C39H51N11O18/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/h1-4,18-23,45,47H,5-15,40-43H2,(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,44,46,48,49,57)/t18?,19?,20?,21?,22?,23?,39-/m0/s1 |
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| SMILES (mnx) | [cH:1]1[cH:3][c:17]([NH:45][CH2:14][CH:18]2[CH2:15][NH:46][c:30]3[c:29]([c:31]([OH:57])[n:49][c:38]([NH2:44])[n:48]3)[NH:47]2)[cH:4][cH:2][c:16]1[C:32]([N:50]([C:26]([CH2:11][CH2:7][CH:22]([C:35]([OH:63])=[O:64])[NH2:42])=[O:53])[C@@:39]([CH:19]([CH2:13][C:27]([OH:54])=[O:55])[C:24]([CH2:9][CH2:5][CH:20]([C:33]([OH:59])=[O:60])[NH2:40])=[O:51])([C:25]([CH2:10][CH2:6][CH:21]([C:34]([OH:61])=[O:62])[NH2:41])=[O:52])[C:37](=[O:67])[O:68][C:28]([CH2:12][CH2:8][CH:23]([C:36]([OH:65])=[O:66])[NH2:43])=[O:56])=[O:58] |
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