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74449-50-6 | 9-Octadecenoic acid,12-hydroxy-, iron(3+) salt (3:1), (9Z,12R)-
CAS No: 74449-50-6 Catalog No: AG005BFY MDL No:
Product Description
Catalog Number:
AG005BFY
Chemical Name:
9-Octadecenoic acid,12-hydroxy-, iron(3+) salt (3:1), (9Z,12R)-
CAS Number:
74449-50-6
Molecular Formula:
C54H99FeO9
Molecular Weight:
948.2035
IUPAC Name:
(Z,12R)-12-hydroxyoctadec-9-enoate;iron(3+)
InChI:
InChI=1S/3C18H34O3.Fe/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;;+3/p-3/b3*12-9-;/t3*17-;/m111./s1
InChI Key:
RNENLEMULHKKJD-MEOCIHEDSA-K
SMILES:
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)[O-])O.CCCCCC[C@H](C/C=C\CCCCCCCC(=O)[O-])O.CCCCCC[C@H](C/C=C\CCCCCCCC(=O)[O-])O.[Fe+3]
EC Number:
277-877-3
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
3
Exact Mass:
947.664g/mol
Formal Charge:
0
Heavy Atom Count:
64
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
948.222g/mol
Monoisotopic Mass:
947.664g/mol
Rotatable Bond Count:
42
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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