| Properties | Image |
|---|
| MNX_ID | MNXM157561 |
 |
| reference | chebi:85088 |
| formula | C53H81N13O12 |
| global charge | 0 |
| mol weight | 1092.31 |
| InChIKey | WHBUXTUEHGNOOE-LLSUIQEISA-N |
| InChI | InChI=1S/C53H81N13O12/c1-29(2)23-38(50(74)65-44(30(3)4)51(75)64-41(53(77)78)24-32-15-7-6-8-16-32)61-49(73)40(26-42(57)68)62-48(72)37(20-12-14-22-55)60-43(69)28-59-47(71)39(25-33-27-58-36-19-10-9-17-34(33)36)63-52(76)45(31(5)67)66-46(70)35(56)18-11-13-21-54/h6-10,15-17,19,27,29-31,35,37-41,44-45,58,67H,11-14,18,20-26,28,54-56H2,1-5H3,(H2,57,68)(H,59,71)(H,60,69)(H,61,73)(H,62,72)(H,63,76)(H,64,75)(H,65,74)(H,66,70)(H,77,78)/t31?,35-,37-,38-,39-,40-,41-,44-,45-/m0/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C53H81N13O12/c1-29(2)23-38(50(74)65-44(30(3)4)51(75)64-41(53(77)78)24-32-15-7-6-8-16-32)61-49(73)40(26-42(57)68)62-48(72)37(20-12-14-22-55)60-43(69)28-59-47(71)39(25-33-27-58-36-19-10-9-17-34(33)36)63-52(76)45(31(5)67)66-46(70)35(56)18-11-13-21-54/h6-10,15-17,19,27,29-31,35,37-41,44-45,58,67H,11-14,18,20-26,28,54-56H2,1-5H3,(H2,57,68)(H,59,71)(H,60,69)(H,61,73)(H,62,72)(H,63,76)(H,64,75)(H,65,74)(H,66,70)(H,77,78)/t31?,35-,37-,38-,39-,40-,41-,44-,45-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:29]([CH3:2])[CH2:23][C@@H:38]([C:50](=[N:65][C@@H:44]([CH:30]([CH3:3])[CH3:4])[C:51](=[N:64][C@@H:41]([CH2:24][C:32]1=[CH:15][CH:7]=[CH:6][CH:8]=[CH:16]1)[C:53](=[O:77])[OH:78])[OH:75])[OH:74])[N:61]=[C:49]([C@H:40]([CH2:26][C:42](=[NH:57])[OH:68])[N:62]=[C:48]([C@H:37]([CH2:20][CH2:12][CH2:14][CH2:22][NH2:55])[N:60]=[C:43]([CH2:28][N:59]=[C:47]([C@H:39]([CH2:25][C:33]1=[CH:27][NH:58][C:36]2=[CH:19][CH:10]=[CH:9][CH:17]=[C:34]12)[N:63]=[C:52]([C@H:45]([CH:31]([CH3:5])[OH:67])[N:66]=[C:46]([C@H:35]([CH2:18][CH2:11][CH2:13][CH2:21][NH2:54])[NH2:56])[OH:70])[OH:76])[OH:71])[OH:69])[OH:72])[OH:73] |
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