| Properties | Image |
|---|
| MNX_ID | MNXM106521 |
 |
| reference | chebi:69752 |
| formula | C45H51NO20 |
| global charge | 0 |
| mol weight | 925.89 |
| InChIKey | ZOOHSIOMIRBBDY-CAFAGYGRSA-N |
| InChI | InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34?,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1 |
| SMILES | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3C(OC(=O)C4=CC=CC=C4)[C@@]14O[C@@]3(C)COC(=O)C1=C(CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O)N=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34?,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:22](=[O:47])[O:57][CH2:21][C@@:44]12[C@H:36]([O:61][C:25]([CH3:4])=[O:50])[C@H:32]([O:59][C:23]([CH3:2])=[O:48])[C@@H:31]3[CH:34]([O:63][C:38]([C:28]4=[CH:14][CH:11]=[CH:10][CH:12]=[CH:15]4)=[O:53])[C@:45]14[C@@:43]([CH3:9])([OH:56])[C@H:35]([C@H:33]([O:60][C:24]([CH3:3])=[O:49])[C@@H:37]2[O:62][C:26]([CH3:5])=[O:51])[O:64][C:40](=[O:55])[C@@:41]([CH3:7])([O:65][C:27]([CH3:6])=[O:52])[CH2:18][CH2:17][C:30]1=[C:29]([CH:16]=[CH:13][CH:19]=[N:46]1)[C:39](=[O:54])[O:58][CH2:20][C@:42]3([CH3:8])[O:66]4 |
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