| Properties | Image |
|---|
| MNX_ID | MNXM744659 |
 |
| reference | biggM:atvethgluc |
| formula | C45H51FN2O17 |
| global charge | 0 |
| mol weight | 910.898 |
| InChIKey | YQNYFYKIRGDCKT-UHFFFAOYSA-N |
| InChI | InChI=1S/C45H51FN2O17/c1-21(2)31-30(41(57)47-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(46)16-14-23)48(31)18-17-26(62-44-37(55)33(51)35(53)39(64-44)42(58)59)19-27(20-28(49)50)63-45-38(56)34(52)36(54)40(65-45)43(60)61/h3-16,21,26-27,33-40,44-45,51-56H,17-20H2,1-2H3,(H,47,57)(H,49,50)(H,58,59)(H,60,61) |
| SMILES | CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)OC1OC(C(=O)O)C(O)C(O)C1O)OC1OC(C(=O)O)C(O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/C45H51FN2O17/c1-21(2)31-30(41(57)47-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(46)16-14-23)48(31)18-17-26(62-44-37(55)33(51)35(53)39(64-44)42(58)59)19-27(20-28(49)50)63-45-38(56)34(52)36(54)40(65-45)43(60)61/h3-16,21,26-27,33-40,44-45,51-56H,17-20H2,1-2H3,(H,47,57)(H,49,50)(H,58,59)(H,60,61)/t26?,27?,33?,34?,35?,36?,37?,38?,39?,40?,44?,45? |
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| SMILES (mnx) | [CH3:1][CH:21]([CH3:2])[C:31]1=[C:30]([C:41](=[N:47][C:25]2=[CH:11][CH:7]=[CH:4][CH:8]=[CH:12]2)[OH:57])[C:29]([C:22]2=[CH:9][CH:5]=[CH:3][CH:6]=[CH:10]2)=[C:32]([C:23]2=[CH:14][CH:16]=[C:24]([F:46])[CH:15]=[CH:13]2)[N:48]1[CH2:18][CH2:17][CH:26]([CH2:19][CH:27]([CH2:20][C:28](=[O:49])[OH:50])[O:63][CH:45]1[CH:38]([OH:56])[CH:34]([OH:52])[CH:36]([OH:54])[CH:40]([C:43](=[O:60])[OH:61])[O:65]1)[O:62][CH:44]1[CH:37]([OH:55])[CH:33]([OH:51])[CH:35]([OH:53])[CH:39]([C:42](=[O:58])[OH:59])[O:64]1 |
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