| Properties | Image |
|---|
| MNX_ID | MNXM522071 |
 |
| reference | slm:000487835 |
| formula | C60H108N2O18 |
| global charge | 0 |
| mol weight | 1145.52 |
| InChIKey | CFNVTNLRXPCGLQ-ZKWPULOZSA-N |
| InChI | InChI=1S/C60H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h12,14,18-19,34,36,43-47,49-60,63-65,67,69-74H,4-11,13,15-17,20-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b14-12-,19-18-,36-34+/t43-,44+,45+,46+,47+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59+,60-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C60H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h12,14,18-19,34,36,43-47,49-60,63-65,67,69-74H,4-11,13,15-17,20-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b14-12-,19-18-,36-34+/t43-,44+,45+,46+,47+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59+,60-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:48](=[N:62][C@@H:43]([CH2:41][O:75][C@H:59]1[C@H:54]([OH:73])[C@@H:52]([OH:71])[C@H:57]([O:80][C@H:60]2[C@H:55]([OH:74])[C@@H:53]([OH:72])[C@@H:56]([O:79][C@H:58]3[C@H:49]([N:61]=[C:42]([CH3:3])[OH:66])[C@@H:51]([OH:70])[C@@H:50]([OH:69])[C@@H:45]([CH2:38][OH:63])[O:76]3)[C@@H:47]([CH2:40][OH:65])[O:78]2)[C@@H:46]([CH2:39][OH:64])[O:77]1)[C@@H:44](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:67])[OH:68] |
|