| Properties | Image |
|---|
| MNX_ID | MNXM42618 |
 |
| reference | chebi:216200 |
| formula | C43H44ClN3O13 |
| global charge | 0 |
| mol weight | 846.286 |
| InChIKey | SAWXMTQYIIZWNU-HUOJNRNKSA-N |
| InChI | InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34+,35?,37-,38+,41-,43+/m0/s1 |
| SMILES | C=C1OC2=C(NC1=O)C(C(=O)O[C@H]1COC(=O)C[C@H](N)C3=CC(Cl)=C(O[C@@H]4C5=C(C=C1C=C5)C1=CC=C[C@@]14O[C@@H]1OC(C)(C)[C@@H](N(C)C)[C@H](O)C1O)C(O)=C3)=CC(OC)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34+,35?,37-,38+,41-,43+/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[C:19]1[C:39]([OH:52])=[N:46][C:33]2=[C:25]([C:40](=[O:53])[O:57][C@H:31]3[CH2:18][O:55][C:32](=[O:49])[CH2:17][C@H:28]([NH2:45])[C:21]4=[CH:13][C:27]([Cl:44])=[C:36]([C:29]([OH:48])=[CH:14]4)[O:58][C@@H:38]4[C:23]5=[CH:10][CH:9]=[C:20]3[CH:12]=[C:24]5[C:26]3=[CH:8][CH:7]=[CH:11][C@@:43]34[O:60][C@H:41]3[CH:35]([OH:51])[C@@H:34]([OH:50])[C@H:37]([N:47]([CH3:4])[CH3:5])[C:42]([CH3:2])([CH3:3])[O:59]3)[CH:15]=[C:22]([O:54][CH3:6])[CH:16]=[C:30]2[O:56]1 |
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