| Properties | Image |
|---|
| MNX_ID | MNXM528948 |
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| reference | chebi:103327 |
| formula | C22H28N4O4S |
| global charge | 0 |
| mol weight | 444.557 |
| InChIKey | YAZSZKUPWYSKIW-BEKAIBRUSA-N |
| InChI | InChI=1S/C22H28N4O4S/c1-3-4-14-5-6-16-20-19(21(28)24-7-9-30-2)15(13-27)17(11-26(16)22(14)29)25(20)12-18-23-8-10-31-18/h3-6,8,10,15,17,19-20,27H,7,9,11-13H2,1-2H3,(H,24,28)/t15-,17-,19+,20+/m1/s1 |
| SMILES | CC=CC1=CC=C2[C@H]3[C@@H](C(=O)NCCOC)[C@H](CO)[C@@H](CN2C1=O)N3CC1=NC=CS1 |
MNX internals
| InChI (mnx) | InChI=1/C22H28N4O4S/c1-3-4-14-5-6-16-20-19(21(28)24-7-9-30-2)15(13-27)17(11-26(16)22(14)29)25(20)12-18-23-8-10-31-18/h3-6,8,10,15,17,19-20,27H,7,9,11-13H2,1-2H3,(H,24,28)/b4-3?/t15-,17-,19+,20+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:3]=[CH:4][C:14]1=[CH:5][CH:6]=[C:16]2[C@H:20]3[C@@H:19]([C:21](=[N:24][CH2:7][CH2:9][O:30][CH3:2])[OH:28])[C@H:15]([CH2:13][OH:27])[C@@H:17]([CH2:11][N:26]2[C:22]1=[O:29])[N:25]3[CH2:12][C:18]1=[N:23][CH:8]=[CH:10][S:31]1 |
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