| Properties | Image |
|---|
| MNX_ID | MNXM47212 |
 |
| reference | keggD:D03536 |
| formula | C26H29ClN2O8S |
| global charge | 0 |
| mol weight | 565.044 |
| InChIKey | FTUXVMVEKYLKGE-WECFPGDBSA-N |
| InChI | InChI=1S/C22H25ClN2O4S.C4H4O4/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3;5-3(6)1-2-4(7)8/h5-10,13,20-21H,11-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,21+;/m1./s1 |
| SMILES | COC1=CC=C([C@@H]2SC3=C(C=CC(Cl)=C3)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)C=C1.O=C(O)/C=C\C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H25ClN2O4S.C4H4O4/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3;5-3(6)1-2-4(7)8/h5-10,13,20-21H,11-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,21+;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:14](=[O:26])[O:29][C@@H:20]1[C@H:21]([C:15]2=[CH:6][CH:9]=[C:17]([O:28][CH3:4])[CH:8]=[CH:5]2)[S:30][C:19]2=[C:18]([CH:10]=[CH:7][C:16]([Cl:23])=[CH:13]2)[N:25]([CH2:12][CH2:11][N:24]([CH3:2])[CH3:3])[C:22]1=[O:27].[CH:31](=[CH:32]\[C:34](=[O:37])[OH:38])\[C:33](=[O:35])[OH:36] |
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