| Properties | Image |
|---|
| MNX_ID | MNXM10714 |
 |
| reference | chebi:81648 |
| formula | C22H21ClN2O7 |
| global charge | 0 |
| mol weight | 460.87 |
| InChIKey | NICZYMKKWKYGHT-BAQLRCJTSA-N |
| InChI | InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 |
| SMILES | CC1=C2C(Cl)=CC=C(O)C2=C(O)C2=C1C[C@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]1(O)C2=O |
MNX internals
| InChI (mnx) | InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:7]1=[C:8]2[CH2:6][C@H:9]3[C@H:16]([N:25]([CH3:2])[CH3:3])[C:18]([OH:28])=[C:15]([C:21](=[NH:24])[OH:31])[C:20](=[O:30])[C@@:22]3([OH:32])[C:19](=[O:29])[C:13]2=[C:17]([OH:27])[C:14]2=[C:11]([OH:26])[CH:5]=[CH:4][C:10]([Cl:23])=[C:12]12 |
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