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94107-49-0 | BUTANE-1,4-DIYLBIS[[4,5-DIHYDRO-4-(HYDROXYMETHYL)OXAZOLE-2,4-DIYL]METHYLENE] DISTEARATE
CAS No: 94107-49-0 Catalog No: AG00683E MDL No:
Product Description
Catalog Number:
AG00683E
Chemical Name:
BUTANE-1,4-DIYLBIS[[4,5-DIHYDRO-4-(HYDROXYMETHYL)OXAZOLE-2,4-DIYL]METHYLENE] DISTEARATE
CAS Number:
94107-49-0
Molecular Formula:
C50H92N2O8
Molecular Weight:
849.2741
IUPAC Name:
[4-(hydroxymethyl)-2-[4-[4-(hydroxymethyl)-4-(octadecanoyloxymethyl)-5H-1,3-oxazol-2-yl]butyl]-5H-1,3-oxazol-4-yl]methyl octadecanoate
InChI:
InChI=1S/C50H92N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-49(39-53)41-57-45(51-49)35-33-34-36-46-52-50(40-54,42-58-46)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-54H,3-44H2,1-2H3
InChI Key:
SIKUZYVYJIPXJP-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=N1)CCCCC1=NC(CO1)(CO)COC(=O)CCCCCCCCCCCCCCCCC
EC Number:
302-283-9
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
848.685g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
849.292g/mol
Monoisotopic Mass:
848.685g/mol
Rotatable Bond Count:
45
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
14.9
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