| Properties | Image |
|---|
| MNX_ID | MNXM162075 |
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| reference | keggD:D06281 |
| formula | C57H70N12O9S2 |
| global charge | 0 |
| mol weight | 1131.396 |
| InChIKey | SWXOGPJRIDTIRL-UHFFFAOYSA-N |
| InChI | InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) |
| SMILES | CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(N)CC2=CC=CC=C2)CSSCC(C(=O)NC(CC2=CNC3=CC=CC=C23)C(N)=O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)/t40?,43?,44?,45?,46?,47?,48?,49? |
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| SMILES (mnx) | [CH3:1][CH:32]([CH3:2])[CH:49]1[C:57]([OH:78])=[N:68][CH:48]([C:55](=[N:64][CH:44]([CH2:26][C:35]2=[CH:28][NH:61][C:41]3=[CH:16][CH:8]=[CH:6][CH:14]=[C:38]23)[C:50](=[NH:60])[OH:71])[OH:76])[CH2:31][S:80][S:79][CH2:30][CH:47]([N:67]=[C:51]([CH:40]([CH2:24][C:33]2=[CH:12][CH:4]=[CH:3][CH:5]=[CH:13]2)[NH2:59])[OH:72])[C:56]([OH:77])=[N:65][CH:45]([CH2:25][C:34]2=[CH:20][CH:22]=[C:37]([OH:70])[CH:21]=[CH:19]2)[C:53]([OH:74])=[N:66][CH:46]([CH2:27][C:36]2=[CH:29][NH:62][C:42]3=[CH:17][CH:9]=[CH:7][CH:15]=[C:39]23)[C:54]([OH:75])=[N:63][CH:43]([CH2:18][CH2:10][CH2:11][CH2:23][NH2:58])[C:52]([OH:73])=[N:69]1 |
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