| Properties | Image |
|---|
| MNX_ID | MNXM161659 |
 |
| reference | keggD:D03843 |
| formula | C31H31F3N2Na2O5S |
| global charge | 0 |
| mol weight | 646.639 |
| InChIKey | ZBWMQTUSVWBMQE-KPHXKKTMSA-M |
| InChI | InChI=1S/C31H32F3N2O5S.2Na/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34;;/h5-14,18,20,25H,3-4,15-17,19H2,1-2H3,(H,37,38);;/q-1;2*+1/p-1/t25-,30-;;/m1../s1 |
| SMILES | CCC[C@@]1(CCC2=CC=CC=C2)CC([O-])=C([C@H](CC)C2=CC=CC([N-]S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O1.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C31H32F3N2O5S.2Na/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34;;/h5-14,18,20,25H,3-4,15-17,19H2,1-2H3,(H,37,38);;/q-1;2*+1/t25-,30-;;/m1../s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:16][C@@:30]1([CH2:17][CH2:15][C:21]2=[CH:9][CH:6]=[CH:5][CH:7]=[CH:10]2)[CH2:19][C:26]([OH:37])=[C:28]([C@H:25]([CH2:4][CH3:2])[C:22]2=[CH:18][C:24]([N-:36][S:42]([C:27]3=[N:35][CH:20]=[C:23]([C:31]([F:32])([F:33])[F:34])[CH:13]=[CH:14]3)(=[O:39])=[O:40])=[CH:12][CH:8]=[CH:11]2)[C:29](=[O:38])[O:41]1.[Na+:43].[Na+:44] |
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