| Properties | Image |
|---|
| MNX_ID | MNXM168312 |
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| reference | sabiorkM:27586 |
| formula | C33H47N9O8S |
| global charge | 0 |
| mol weight | 729.861 |
| InChIKey | UCBRMNXTPDDSKN-CQJMVLFOSA-N |
| InChI | InChI=1S/C33H47N9O8S/c1-51-15-13-24(30(47)42-25(32(49)50)8-5-14-37-33(35)36)41-31(48)26(17-20-6-3-2-4-7-20)40-28(45)19-38-27(44)18-39-29(46)23(34)16-21-9-11-22(43)12-10-21/h2-4,6-7,9-12,23-26,43H,5,8,13-19,34H2,1H3,(H,38,44)(H,39,46)(H,40,45)(H,41,48)(H,42,47)(H,49,50)(H4,35,36,37)/t23-,24-,25-,26-/m0/s1 |
| SMILES | CSCC[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C33H47N9O8S/c1-51-15-13-24(30(47)42-25(32(49)50)8-5-14-37-33(35)36)41-31(48)26(17-20-6-3-2-4-7-20)40-28(45)19-38-27(44)18-39-29(46)23(34)16-21-9-11-22(43)12-10-21/h2-4,6-7,9-12,23-26,43H,5,8,13-19,34H2,1H3,(H,38,44)(H,39,46)(H,40,45)(H,41,48)(H,42,47)(H,49,50)(H4,35,36,37)/t23-,24-,25-,26-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:51][CH2:15][CH2:13][C@@H:24]([C:30](=[N:42][C@@H:25]([CH2:8][CH2:5][CH2:14][NH:37][C:33](=[NH:35])[NH2:36])[C:32](=[O:49])[OH:50])[OH:47])[N:41]=[C:31]([C@H:26]([CH2:17][C:20]1=[CH:6][CH:3]=[CH:2][CH:4]=[CH:7]1)[N:40]=[C:28]([CH2:19][N:38]=[C:27]([CH2:18][N:39]=[C:29]([C@H:23]([CH2:16][C:21]1=[CH:10][CH:12]=[C:22]([OH:43])[CH:11]=[CH:9]1)[NH2:34])[OH:46])[OH:44])[OH:45])[OH:48] |
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