1,1,3,3-TETRAOCTYL-1,3-BIS[(1-OXOHEXADECYL)OXY]DISTANNOXANE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80235257

Structure

InChI Key NFUQPAQTGMPBOM-UHFFFAOYSA-L
Smiles O=C(O[Sn](O[Sn](OC(=O)CCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCCCC
InChI
InChI=1/2C16H32O2.4C8H17.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4*1-3-5-7-8-6-4-2;;;/h2*2-15H2,1H3,(H,17,18);4*1,3-8H2,2H3;;;/q;;;;;;;2*+1/p-2/rC64H130O5Sn2/c1-7-13-19-25-31-33-35-37-39-41-43-45-51-57-63(65)67-70(59-53-47-27-21-15-9-3,60-54-48-28-22-16-10-4)69-71(61-55-49-29-23-17-11-5,62-56-50-30-24-18-12-6)68-64(66)58-52-46-44-42-40-38-36-34-32-26-20-14-8-2/h7-62H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H130O5Sn2
Molecular Weight 1218.8
AlogP 23.38
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 60.0
Polar Surface Area 61.83
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 85938-47-2
NORMAN SUSDAT
PubChem 44153103
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