| Properties | Image |
|---|
| MNX_ID | MNXM105135 |
 |
| reference | chebi:68590 |
| formula | C52H74Cl2O18 |
| global charge | 0 |
| mol weight | 1058.052 |
| InChIKey | ZVGNESXIJDCBKN-KFGPIHIUSA-N |
| InChI | InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 |
| SMILES | CCC1=C(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/CC([C@@H](C)O)OC3=O)O[C@@H]2C)C(O)=C(Cl)C(O)=C1Cl |
MNX internals
| InChI (mnx) | InChI=1/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:13][C@H:30]1/[CH:22]=[C:26](\[CH3:6])[C@@H:33]([OH:56])[CH2:18]/[CH:16]=[CH:15]/[CH:17]=[C:31](\[CH2:23][O:66][C@H:51]2[C@@H:45]([O:65][CH3:12])[C@@H:42]([OH:61])[C@H:44]([O:69][C:49]([C:35]3=[C:32]([CH2:14][CH3:2])[C:36]([Cl:53])=[C:39]([OH:58])[C:37]([Cl:54])=[C:38]3[OH:57])=[O:64])[C@@H:29]([CH3:9])[O:67]2)[C:48](=[O:63])[O:68][CH:34]([C@@H:28]([CH3:8])[OH:55])[CH2:20]/[CH:19]=[C:25]([CH3:5])/[CH:21]=[C:27](\[CH3:7])[C@@H:43]1[O:70][C@H:50]1[C@@H:41]([OH:60])[C@@H:40]([OH:59])[C@H:46]([O:71][C:47]([CH:24]([CH3:3])[CH3:4])=[O:62])[C:52]([CH3:10])([CH3:11])[O:72]1 |
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