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19080-51-4 | Octanoic acid, 2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]-, compd. with 1-deoxy-1-(methylamino)glucitol (1:1) (8CI)
CAS No: 19080-51-4 Catalog No: AG002ETX MDL No:
Product Description
Catalog Number:
AG002ETX
Chemical Name:
Octanoic acid, 2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]-, compd. with 1-deoxy-1-(methylamino)glucitol (1:1) (8CI)
CAS Number:
19080-51-4
IUPAC Name:
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]octanoic acid
InChI:
InChI=1S/C18H23I3N2O5.C7H17NO5/c1-4-5-6-7-8-9(18(26)27)28-15-13(20)10(16(24)22-2)12(19)11(14(15)21)17(25)23-3;1-8-2-4(10)6(12)7(13)5(11)3-9/h9H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChI Key:
GWLJHVFROXQIHR-WZTVWXICSA-N
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
922.985g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
923.319g/mol
Monoisotopic Mass:
922.985g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
218A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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