2-(HYDROXYMETHYL)-2-(((1-OXODOCOSYL)OXY)METHYL)PROPANE-1,3-DIYL DIDOCOSANOATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ECS5954MJA
EPA CompTox DTXSID60196478

Structure

InChI Key VKOJUMXWQCTCFG-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C71H138O7
Molecular Weight 1103.04
AlogP 23.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 67.0
Polar Surface Area 99.13
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 45326-01-0
NORMAN SUSDAT
FDA SRS ECS5954MJA
PubChem 6452029
ChemSpider 4954473.0
CONTENTS