| Properties | Image |
|---|
| MNX_ID | MNXM1583037 |
 |
| reference | vmhM:regfnb_glc
vmhM:regfnb_glc |
| formula | C27H22ClF4N4O9 |
| global charge | -1 |
| mol weight | 657.937 |
| InChIKey | YGZGOOZBOFVKFR-VDPKEQMDSA-M |
| InChI | InChI=1S/C27H23ClF4N4O9/c1-33-23(40)17-10-13(6-7-34-17)44-12-3-5-18(16(29)9-12)36(24-21(39)19(37)20(38)22(45-24)25(41)42)26(43)35-11-2-4-15(28)14(8-11)27(30,31)32/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42)/p-1/t19-,20-,21+,22-,24?/m0/s1 |
| SMILES | CNC(=O)c1cc(Oc2ccc(N(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(F)c2)ccn1 |
MNX internals
| InChI (mnx) | InChI=1/C27H23ClF4N4O9/c1-33-23(40)17-10-13(6-7-34-17)44-12-3-5-18(16(29)9-12)36(24-21(39)19(37)20(38)22(45-24)25(41)42)26(43)35-11-2-4-15(28)14(8-11)27(30,31)32/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42)/t19-,20-,21+,22-,24?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][NH:33][C:23]([c:17]1[cH:10][c:13]([O:44][c:12]2[cH:3][cH:5][c:18]([N:36]([CH:24]3[C@H:21]([OH:39])[C@@H:19]([OH:37])[C@H:20]([OH:38])[C@@H:22]([C:25]([OH:41])=[O:42])[O:45]3)[C:26]([NH:35][c:11]3[cH:2][cH:4][c:15]([Cl:28])[c:14]([C:27]([F:30])([F:31])[F:32])[cH:8]3)=[O:43])[c:16]([F:29])[cH:9]2)[cH:6][cH:7][n:34]1)=[O:40] |
|