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(Q82228299)
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English
NSC45239
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
450.2217805639999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₅H₃₂F₂O₅
0 references
canonical SMILES
CC(=O)OC(=C1CC2(C)C(=CC1=O)CCC1C2CCC2(C)C(OC(C)=O)CCC12)C(F)F
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)/C(=C(/C(F)F)\OC(=O)C)/C[C@]34C)C
0 references
Identifiers
InChI
InChI=1S/C25H32F2O5/c1-13(28)31-21-8-7-18-16-6-5-15-11-20(30)17(22(23(26)27)32-14(2)29)12-25(15,4)19(16)9-10-24(18,21)3/h11,16,18-19,21,23H,5-10,12H2,1-4H3/b22-17-/t16-,18-,19-,21-,24-,25-/m0/s1
0 references
InChIKey
XBGMNRYEKCQXGG-VGQMZASISA-N
0 references
CAS Registry Number
1993-25-5
0 references
PubChem CID
5355790
1 reference
matched by identifier from
InChIKey
InChIKey
XBGMNRYEKCQXGG-VGQMZASISA-N
UniChem compound ID
50798990
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID20418027
1 reference
matched by identifier from
InChIKey
InChIKey
XBGMNRYEKCQXGG-VGQMZASISA-N
DSSTOX compound identifier
DTXCID60368875
0 references
NSC number
45239
0 references
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