| Properties | Image |
|---|
| MNX_ID | MNXM1132205 |
 |
| reference | metacycM:CPD-22769 |
| formula | C37H42N8O9S2 |
| global charge | 0 |
| mol weight | 806.924 |
| InChIKey | YELKBKYYPAQJAI-HTAFUYNTSA-N |
| InChI | InChI=1S/C37H42N8O9S2/c1-17-3-5-23(40-17)31-19(21(7-9-46)43-35(31)53)11-28(49)38-13-27(48)25-15-56-37(45-25)34(52)33(51)26-16-55-30(42-26)14-39-29(50)12-20-22(8-10-47)44-36(54)32(20)24-6-4-18(2)41-24/h15-18,21-22,46-47H,3-14H2,1-2H3,(H,38,49)(H,39,50)(H,43,53)(H,44,54)/t17-,18-,21?,22?/m0/s1 |
| SMILES | C[C@H]1CCC(C2=C(CC(=O)NCC(=O)C3=CSC(C(=O)C(=O)C4=CSC(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC5CCO)=N4)=N3)C(CCO)NC2=O)=N1 |
MNX internals
| InChI (mnx) | InChI=1/C37H42N8O9S2/c1-17-3-5-23(40-17)31-19(21(7-9-46)43-35(31)53)11-28(49)38-13-27(48)25-15-56-37(45-25)34(52)33(51)26-16-55-30(42-26)14-39-29(50)12-20-22(8-10-47)44-36(54)32(20)24-6-4-18(2)41-24/h15-18,21-22,46-47H,3-14H2,1-2H3,(H,38,49)(H,39,50)(H,43,53)(H,44,54)/t17-,18-,21?,22?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:17]1[CH2:3][CH2:5][C:23]([C:31]2=[C:19]([CH2:11][C:28](=[N:38][CH2:13][C:27]([C:25]3=[CH:15][S:56][C:37]([C:34]([C:33]([C:26]4=[CH:16][S:55][C:30]([CH2:14][N:39]=[C:29]([CH2:12][C:20]5=[C:32]([C:24]6=[N:41][C@@H:18]([CH3:2])[CH2:4][CH2:6]6)[C:36]([OH:54])=[N:44][CH:22]5[CH2:8][CH2:10][OH:47])[OH:50])=[N:42]4)=[O:51])=[O:52])=[N:45]3)=[O:48])[OH:49])[CH:21]([CH2:7][CH2:9][OH:46])[N:43]=[C:35]2[OH:53])=[N:40]1 |
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