NMPC 978-Docosanoic acid, 1,2,3-propanetriyl ester (62726)
  -OEChem-12012313172D

209208  0     0  0  0  0  0  0999 V2000
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   42.3932    9.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    8.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    7.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -9.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554  -10.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023  -10.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    9.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    9.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9967    6.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3952    7.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
62726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
68

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-di(docosanoyloxy)propyl docosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid 2,3-bis(1-oxodocosoxy)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-di(docosanoyloxy)propyl docosanoate

> <PUBCHEM_IUPAC_NAME>
2,3-di(docosanoyloxy)propyl docosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-di(docosanoyloxy)propyl docosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid 2,3-di(docosanoyloxy)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMBUODUULYCPAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
31.7

> <PUBCHEM_EXACT_MASS>
1059.01804199

> <PUBCHEM_MOLECULAR_FORMULA>
C69H134O6

> <PUBCHEM_MOLECULAR_WEIGHT>
1059.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1059.01804199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <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

$$$$
