| Properties | Image |
|---|
| MNX_ID | MNXM1127871 |
 |
| reference | chebi:165908 |
| formula | C23H29N3O5S |
| global charge | 0 |
| mol weight | 459.568 |
| InChIKey | FWOVTJKVUCGVND-UFYCRDLUSA-N |
| InChI | InChI=1S/C23H29N3O5S/c1-32-12-11-19(25-21(28)18(24)13-16-7-9-17(27)10-8-16)22(29)26-20(23(30)31)14-15-5-3-2-4-6-15/h2-10,18-20,27H,11-14,24H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t18-,19-,20-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C23H29N3O5S/c1-32-12-11-19(25-21(28)18(24)13-16-7-9-17(27)10-8-16)22(29)26-20(23(30)31)14-15-5-3-2-4-6-15/h2-10,18-20,27H,11-14,24H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t18-,19-,20-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:32][CH2:12][CH2:11][C@@H:19]([C:22](=[N:26][C@@H:20]([CH2:14][C:15]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)[C:23](=[O:30])[OH:31])[OH:29])[N:25]=[C:21]([C@H:18]([CH2:13][C:16]1=[CH:8][CH:10]=[C:17]([OH:27])[CH:9]=[CH:7]1)[NH2:24])[OH:28] |
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