| Properties | Image |
|---|
| MNX_ID | MNXM160973 |
 |
| reference | keggD:D10665 |
| formula | C47H48N8O6S2 |
| global charge | 0 |
| mol weight | 885.085 |
| InChIKey | ATOLIHZIXHZSBA-BTSKBWHGSA-N |
| InChI | InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1 |
| SMILES | COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(C2=CC=C(C3=CSC4=C3SC=C4C3=CC4=C(C=C3)N=C([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)N4)C=C2)N1)C1=CC=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:26]([CH3:2])[C@@H:38]([C:44]([N:55]1[CH2:21][CH2:9][CH2:13][C@H:37]1[C:43]1=[N:49][C:33]2=[C:34]([CH:22]=[C:30]([C:32]3=[CH:25][S:63][C:40]4=[C:41]3[S:62][CH:24]=[C:31]4[C:27]3=[CH:15][CH:17]=[C:28]([C:35]4=[CH:23][N:48]=[C:42]([C@@H:36]5[CH2:12][CH2:8][CH2:20][N:54]5[C:45]([C@@H:39]([C:29]5=[CH:10][CH:6]=[CH:5][CH:7]=[CH:11]5)[N:53]=[C:47]([OH:59])[O:61][CH3:4])=[O:57])[NH:51]4)[CH:16]=[CH:14]3)[CH:18]=[CH:19]2)[NH:50]1)=[O:56])[N:52]=[C:46]([OH:58])[O:60][CH3:3] |
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