| Properties | Image |
|---|
| MNX_ID | MNXM1178886 |
 |
| reference | envipathM:...464c2585d9d2 |
| formula | C21H28ClN2O7 |
| global charge | -1 |
| mol weight | 455.915 |
| InChIKey | RDJMLFDMMBHAFE-UHFFFAOYSA-M |
| InChI | InChI=1S/C21H29ClN2O7/c1-13-11-15(22)12-14(2)16(13)17(19(26)27)18(31-20(28)30-10-9-25)21(23-3)5-7-24(29-4)8-6-21/h11-12,23,25H,5-10H2,1-4H3,(H,26,27)/p-1 |
| SMILES | CNC1(C(OC(=O)OCCO)=C(C(=O)[O-])C2=C(C)C=C(Cl)C=C2C)CCN(OC)CC1 |
MNX internals
| InChI (mnx) | InChI=1/C21H29ClN2O7/c1-13-11-15(22)12-14(2)16(13)17(19(26)27)18(31-20(28)30-10-9-25)21(23-3)5-7-24(29-4)8-6-21/h11-12,23,25H,5-10H2,1-4H3,(H,26,27)/b18-17? |
 |
| SMILES (mnx) | [CH3:1][C:13]1=[CH:11][C:15]([Cl:22])=[CH:12][C:14]([CH3:2])=[C:16]1[C:17](=[C:18]([C:21]1([NH:23][CH3:3])[CH2:5][CH2:7][N:24]([O:29][CH3:4])[CH2:8][CH2:6]1)[O:31][C:20](=[O:28])[O:30][CH2:10][CH2:9][OH:25])[C:19](=[O:26])[OH:27] |
|