| Properties | Image |
|---|
| MNX_ID | MNXM149024 |
 |
| reference | metacycM:CPD-16624 |
| formula | C54H81NO21 |
| global charge | 0 |
| mol weight | 1080.228 |
| InChIKey | CHCABZDCRBQQCY-TZLKGKMXSA-N |
| InChI | InChI=1S/C54H81NO21/c1-48(22-58)16-31-50(3,18-35(48)73-44(68)24-9-7-8-10-25(24)55)32(60)17-53(6)52(5)14-11-29-49(2,30(52)15-34-54(31,53)76-34)13-12-33(51(29,4)23-59)74-47-43(75-46-42(67)40(65)37(62)27(20-57)71-46)38(63)28(21-69-47)72-45-41(66)39(64)36(61)26(19-56)70-45/h7-10,22,26-43,45-47,56-57,59-67H,11-21,23,55H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1 |
| SMILES | C[C@]1(CO)[C@@H]2CC[C@]3(C)[C@H](C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C=O)[C@@H](OC(=O)C6=C(N)C=CC=C6)C[C@]4(C)[C@@H](O)C[C@]53C)[C@@]2(C)CC[C@@H]1O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C54H81NO21/c1-48(22-58)16-31-50(3,18-35(48)73-44(68)24-9-7-8-10-25(24)55)32(60)17-53(6)52(5)14-11-29-49(2,30(52)15-34-54(31,53)76-34)13-12-33(51(29,4)23-59)74-47-43(75-46-42(67)40(65)37(62)27(20-57)71-46)38(63)28(21-69-47)72-45-41(66)39(64)36(61)26(19-56)70-45/h7-10,22,26-43,45-47,56-57,59-67H,11-21,23,55H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@:48]1([CH:22]=[O:58])[CH2:16][C@@H:31]2[C@:50]([CH3:3])([CH2:18][C@@H:35]1[O:73][C:44]([C:24]1=[CH:9][CH:7]=[CH:8][CH:10]=[C:25]1[NH2:55])=[O:68])[C@@H:32]([OH:60])[CH2:17][C@@:53]1([CH3:6])[C@:52]3([CH3:5])[CH2:14][CH2:11][C@@H:29]4[C@:49]([CH3:2])([CH2:13][CH2:12][C@H:33]([O:74][C@H:47]5[C@H:43]([O:75][C@H:46]6[C@H:42]([OH:67])[C@@H:40]([OH:65])[C@H:37]([OH:62])[C@@H:27]([CH2:20][OH:57])[O:71]6)[C@@H:38]([OH:63])[C@@H:28]([O:72][C@H:45]6[C@H:41]([OH:66])[C@@H:39]([OH:64])[C@H:36]([OH:61])[C@@H:26]([CH2:19][OH:56])[O:70]6)[CH2:21][O:69]5)[C@@:51]4([CH3:4])[CH2:23][OH:59])[C@H:30]3[CH2:15][C@@H:34]3[C@:54]21[O:76]3 |
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