| Properties | Image |
|---|
| MNX_ID | MNXM101657 |
 |
| reference | chebi:68314 |
| formula | C20H22F3NO8 |
| global charge | 0 |
| mol weight | 461.389 |
| InChIKey | CBNKNPJYMOTYPO-RQOHTHCISA-N |
| InChI | InChI=1S/C18H21NO6.C2HF3O2/c1-10(20)25-13-2-3-18(22)17(16(13)21)4-5-19(18)8-11-6-14-15(7-12(11)17)24-9-23-14;3-2(4,5)1(6)7/h6-7,13,16,21-22H,2-5,8-9H2,1H3;(H,6,7)/t13-,16-,17+,18-;/m0./s1 |
| SMILES | CC(=O)O[C@H]1CC[C@@]2(O)N3CC[C@@]2(C2=C(C=C4OCOC4=C2)C3)[C@H]1O.O=C(O)C(F)(F)F |
MNX internals
| InChI (mnx) | InChI=1/C18H21NO6.C2HF3O2/c1-10(20)25-13-2-3-18(22)17(16(13)21)4-5-19(18)8-11-6-14-15(7-12(11)17)24-9-23-14;3-2(4,5)1(6)7/h6-7,13,16,21-22H,2-5,8-9H2,1H3;(H,6,7)/t13-,16-,17+,18-;/m0./s1 |
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| SMILES (mnx) | [C:26]([C:27]([F:28])([F:29])[F:30])(=[O:31])[OH:32].[CH3:1][C:10](=[O:20])[O:25][C@H:13]1[CH2:2][CH2:3][C@:18]2([OH:22])[C@@:17]3([CH2:4][CH2:5][N:19]2[CH2:8][C:11]2=[CH:6][C:14]4=[C:15]([CH:7]=[C:12]23)[O:24][CH2:9][O:23]4)[C@H:16]1[OH:21] |
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