| Properties | Image |
|---|
| MNX_ID | MNXM1585157 |
 |
| reference | vmhM:CE4811
vmhM:CE4811 |
| formula | C41H60N7O18P3S |
| global charge | -4 |
| mol weight | 1063.951 |
| InChIKey | VVLBCJHQULSXJN-QWRJARGZSA-J |
| InChI | InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-,15-14-/t30?,34?,35?,36?,40-/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1O[C@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30?,34?,35?,36?,40-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16][CH2:17][CH2:18][CH2:19][C:29]([CH2:24][C:32](=[O:51])[S:70][CH2:23][CH2:22][NH:43][C:31]([CH2:20][CH2:21][NH:44][C:39]([CH:36]([C:41]([CH3:2])([CH3:3])[CH2:26][O:63][P:69]([OH:60])(=[O:61])[O:66][P:68]([OH:58])(=[O:59])[O:62][CH2:25][CH:30]1[CH:35]([O:65][P:67]([OH:55])([OH:56])=[O:57])[CH:34]([OH:52])[C@@H:40]([n:48]2[cH:28][n:47][c:33]3[c:37]([NH2:42])[n:45][cH:27][n:46][c:38]32)[O:64]1)[OH:53])=[O:54])=[O:50])=[O:49] |
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