| Properties | Image |
|---|
| MNX_ID | MNXM46061 |
 |
| reference | chebi:3536 |
| formula | C45H53NO14 |
| global charge | 0 |
| mol weight | 831.912 |
| InChIKey | DBXFAPJCZABTDR-UJLUYDJNSA-N |
| InChI | InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 |
| SMILES | C/C=C(\C)C(=O)N[C@@H](C1=CC=CC=C1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[CH:9]=[C:23]([CH3:2])/[C:39](=[N:46]/[C@@H:33]([C:27]1=[CH:16][CH:12]=[CH:10][CH:13]=[CH:17]1)[C@H:34]([C:41](=[O:54])[O:58][C@H:29]1[CH2:21][C@@:45]2([OH:55])[C@@H:38]([O:59][C:40]([C:28]3=[CH:18][CH:14]=[CH:11][CH:15]=[CH:19]3)=[O:53])[CH:36]3[C@@:43]([CH3:8])([C@@H:30]([OH:49])[CH2:20][C@@H:31]4[C@@:44]3([O:60][C:26]([CH3:5])=[O:48])[CH2:22][O:56]4)[C:37](=[O:51])[C@H:35]([O:57][C:25]([CH3:4])=[O:47])[C:32](=[C:24]1[CH3:3])[C:42]2([CH3:6])[CH3:7])[OH:50])[OH:52] |
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