| Properties | Image |
|---|
| MNX_ID | MNXM42619 |
 |
| reference | chebi:2841 |
| formula | C43H44ClN3O12 |
| global charge | 0 |
| mol weight | 830.287 |
| InChIKey | BOJUNPZGRNCNTI-JJYLQHECSA-N |
| InChI | InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/t29-,32-,35?,36?,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(C=C3)O[C@@H]3C4=CC=C1C=C4C1=CC=C[C@@]13OC1OC(C)(C)C(N(C)C)C(O)C1O)=CC(OC)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/t29-,32-,35?,36?,37?,38+,41?,43+/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[C:20]1[C:39]([OH:51])=[N:46][C:34]2=[C:26]([C:40](=[O:52])[O:57][C@H:32]3[CH2:19][O:54][C:33](=[O:48])[CH2:18][C@H:29]([NH2:45])[C:21]4=[CH:10][CH:12]=[C:30]([C:28]([Cl:44])=[CH:15]4)[O:56][C@@H:38]4[C:24]5=[CH:11][CH:9]=[C:22]3[CH:14]=[C:25]5[C:27]3=[CH:8][CH:7]=[CH:13][C@@:43]34[O:59][CH:41]3[CH:36]([OH:50])[CH:35]([OH:49])[CH:37]([N:47]([CH3:4])[CH3:5])[C:42]([CH3:2])([CH3:3])[O:58]3)[CH:16]=[C:23]([O:53][CH3:6])[CH:17]=[C:31]2[O:55]1 |
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