| Properties | Image |
|---|
| MNX_ID | MNXM155667 |
 |
| reference | keggD:D09336 |
| formula | C32H29F5N3NaO5 |
| global charge | 0 |
| mol weight | 653.58 |
| InChIKey | DQYGXRQUFSRDCH-UQIIZPHYSA-M |
| InChI | InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1 |
| SMILES | COC1=CC=CC(C2=C(C)N(CC3=C(C(F)(F)F)C=CC=C3F)C(=O)N(C[C@H](NCCCC(=O)[O-])C3=CC=CC=C3)C2=O)=C1F.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/t25-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:19]1=[C:28]([C:21]2=[C:29]([F:34])[C:26]([O:45][CH3:2])=[CH:14][CH:6]=[CH:11]2)[C:30](=[O:43])[N:40]([CH2:18][C@@H:25]([C:20]2=[CH:9][CH:4]=[CH:3][CH:5]=[CH:10]2)[NH:38][CH2:16][CH2:8][CH2:15][C:27](=[O:41])[OH:42])[C:31](=[O:44])[N:39]1[CH2:17][C:22]1=[C:23]([C:32]([F:35])([F:36])[F:37])[CH:12]=[CH:7][CH:13]=[C:24]1[F:33].[Na+:46] |
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