| Properties | Image |
|---|
| MNX_ID | MNXM109067 |
 |
| reference | chebi:66529 |
| formula | C42H42N4O4 |
| global charge | 0 |
| mol weight | 666.822 |
| InChIKey | MMKIAHOGFMPKCT-KLOSSFMDSA-N |
| InChI | InChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32?,33-,34-,35-,37-,38-,39-,41+,42+/m0/s1 |
| SMILES | O=C1C[C@@H]2OCC=C3CN4C(C5=C[C@@H]6[C@@H]7N(C5=O)C5=CC=CC=C5[C@@]75CCN7C/C(=C/CO)[C@@H]6C[C@H]75)C[C@]56C7=C(C=CC=C7)N1[C@H]5[C@H]2[C@H]3C[C@H]46 |
MNX internals
| InChI (mnx) | InChI=1/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32?,33-,34-,35-,37-,38-,39-,41+,42+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:4][CH:8]=[C:31]2[C:28](=[CH:5]1)[C@:41]13[CH2:11][CH2:12][N:43]4[CH2:20]/[C:22](=[CH:9]/[CH2:13][OH:47])[C@H:24]([CH2:16][C@@H:34]14)[C@@H:26]1[CH:15]=[C:27]([CH:32]4[CH2:19][C@@:42]56[C:29]7=[CH:6][CH:2]=[CH:3][CH:7]=[C:30]7[N:45]7[C:36](=[O:48])[CH2:18][C@H:33]8[C@H:37]([C@H:25]9[CH2:17][C@@H:35]5[N:44]4[CH2:21][C:23]9=[CH:10][CH2:14][O:50]8)[C@@H:39]67)[C:40](=[O:49])[N:46]2[C@@H:38]13 |
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