| Properties | Image |
|---|
| MNX_ID | MNXM744668 |
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| reference | biggM:crvsm23 |
| formula | C25H31FNNaO6 |
| global charge | 0 |
| mol weight | 483.512 |
| InChIKey | GLUDVRFNPUHPJM-RRABGKBLSA-M |
| InChI | InChI=1S/C25H32FNO6.Na/c1-14(2)23-19(10-9-18(29)11-21(30)25(31)32)22(16-5-7-17(26)8-6-16)20(13-33-4)24(27-23)15(3)12-28;/h5-10,14-15,18,21,28-30H,11-13H2,1-4H3,(H,31,32);/q;+1/p-1/b10-9+; |
| SMILES | COCC1=C(C2=CC=C(F)C=C2)C(/C=C/C(O)CC(O)C(=O)O[Na])=C(C(C)C)N=C1C(C)CO |
MNX internals
| InChI (mnx) | InChI=1/C25H32FNO6.Na/c1-14(2)23-19(10-9-18(29)11-21(30)25(31)32)22(16-5-7-17(26)8-6-16)20(13-33-4)24(27-23)15(3)12-28;/h5-10,14-15,18,21,28-30H,11-13H2,1-4H3,(H,31,32);/q;+1/b10-9+;/t15?,18?,21?; |
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| SMILES (mnx) | [CH3:1][CH:14]([CH3:2])[C:23]1=[N:27][C:24]([CH:15]([CH3:3])[CH2:12][OH:28])=[C:20]([CH2:13][O:33][CH3:4])[C:22]([C:16]2=[CH:6][CH:8]=[C:17]([F:26])[CH:7]=[CH:5]2)=[C:19]1/[CH:10]=[CH:9]/[CH:18]([CH2:11][CH:21]([C:25](=[O:31])[OH:32])[OH:30])[OH:29].[Na+:34] |
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