TRISODIUM PROPANE-1,2,3-TRIYL TRIS[12-(SULPHONATOOXY)OCTADEC-9-ENOATE], STEREOISOMER

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key OHUUDLZYGDRPRB-GXCCKLQBSA-N
Smiles [Na+].[Na+].[Na+].CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)O[S]([O-])(=O)=O)OC(=O)CCCCCCC/C=C/CC(CCCCCC)O[S]([O-])(=O)=O)O[S]([O-])(=O)=O
InChI
InChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H104O18S3
Molecular Weight 1172.64
AlogP 14.49
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 56.0
Polar Surface Area 269.7
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 67919-46-4
NORMAN SUSDAT
CONTENTS