| Properties | Image |
|---|
| MNX_ID | MNXM152570 |
 |
| reference | keggD:D02045 |
| formula | C28H32ClN3O6 |
| global charge | 0 |
| mol weight | 542.032 |
| InChIKey | KILKDKRQBYMKQX-MIPPOABVSA-N |
| InChI | InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1 |
| SMILES | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(CC3=CC=CC=C3)C2)[C@@H]1C1=CC=CC([N+](=O)[O-])=C1.Cl |
MNX internals
| InChI (mnx) | InChI=1/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:18]1=[C:24]([C:27](=[O:32])[O:36][CH3:3])[C@@H:26]([C:21]2=[CH:15][C:22]([N+:31]([O-:34])=[O:35])=[CH:12][CH:7]=[CH:11]2)[C:25]([C:28](=[O:33])[O:37][C@@H:23]2[CH2:13][CH2:8][CH2:14][N:30]([CH2:16][C:20]3=[CH:9][CH:5]=[CH:4][CH:6]=[CH:10]3)[CH2:17]2)=[C:19]([CH3:2])[NH:29]1.[ClH:38] |
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