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121979-38-2 | 5,8,10,14,17-Eicosapentaenoic acid, 12,13-dihydroxy-, [R-[R*,R*-(E,Z,Z,Z,Z)]]- (9CI)
CAS No: 121979-38-2 Catalog No: AG0016I6 MDL No:
Product Description
Catalog Number:
AG0016I6
Chemical Name:
5,8,10,14,17-Eicosapentaenoic acid, 12,13-dihydroxy-, [R-[R*,R*-(E,Z,Z,Z,Z)]]- (9CI)
CAS Number:
121979-38-2
Molecular Formula:
C20H30O4
Molecular Weight:
334.4498
IUPAC Name:
12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid
InChI:
InChI=1S/C20H30O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h3-4,6-8,10,12-13,15-16,18-19,21-22H,2,5,9,11,14,17H2,1H3,(H,23,24)
InChI Key:
XJVATZRQYYFGGW-UHFFFAOYSA-N
SMILES:
CCC=CCC=CC(C(C=CC=CCC=CCCCC(=O)O)O)O
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.214g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
334.456g/mol
Monoisotopic Mass:
334.214g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
5
XLogP3:
3.4
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