61174
  -OEChem-05181315132D

116115  0     0  0  0  0  0  0999 V2000
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   28.8468   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38110  1  0  0  0  0
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 38112  1  0  0  0  0
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 41115  1  0  0  0  0
 41116  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
37

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAEAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-octadecanoyloxyethyl octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2-(1-oxooctadecoxy)ethyl ester

> <PUBCHEM_IUPAC_NAME>
2-octadecanoyloxyethyl octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-octadecanoyloxyethyl octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid 2-stearoyloxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FPVVYTCTZKCSOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
16.8

> <PUBCHEM_EXACT_MASS>
594.558711

> <PUBCHEM_MOLECULAR_FORMULA>
C38H74O4

> <PUBCHEM_MOLECULAR_WEIGHT>
594.99176

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.558711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$