| Properties | Image |
|---|
| MNX_ID | MNXM162198 |
 |
| reference | keggD:D10495 |
| formula | C26H33ClN2O4 |
| global charge | 0 |
| mol weight | 473.013 |
| InChIKey | MMYNXKNHLGJGFF-LZAGWAHOSA-N |
| InChI | InChI=1S/C22H27ClN2.C4H6O4/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;5-3(6)1-2-4(7)8/h4-10,13,19,21H,11-12,14-15H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t19-,21+;/m0./s1 |
| SMILES | CN1CCN([C@@H]2C[C@@H](C3=CC=CC=C3)C3=CC=C(Cl)C=C32)CC1(C)C.O=C(O)CCC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H27ClN2.C4H6O4/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;5-3(6)1-2-4(7)8/h4-10,13,19,21H,11-12,14-15H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t19-,21+;/m0./s1 |
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| SMILES (mnx) | [CH2:26]([CH2:27][C:29](=[O:32])[OH:33])[C:28](=[O:30])[OH:31].[CH3:1][C:22]1([CH3:2])[CH2:15][N:25]([C@@H:21]2[CH2:14][C@@H:19]([C:16]3=[CH:7][CH:5]=[CH:4][CH:6]=[CH:8]3)[C:18]3=[C:20]2[CH:13]=[C:17]([Cl:23])[CH:9]=[CH:10]3)[CH2:12][CH2:11][N:24]1[CH3:3] |
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