Mrv0541 05061305082D          

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M  END
> <DATABASE_ID>
CHEM024317

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC\C=C\C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C=C/C=C/CCCC)OC(=O)CCCCCCC\C=C/C=C/C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25-,29-26-,30-27-

> <INCHI_KEY>
SBOBXVGDOAOGKL-YRDUZZGMSA-N

> <FORMULA>
C57H92O6

> <MOLECULAR_WEIGHT>
873.3368

> <EXACT_MASS>
872.689390676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
113.24234665803631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(9Z,11E,13E)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13E)-octadeca-9,11,13-trienoate

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
18.334264764333334

> <ALOGPS_LOGS>
-8.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
278.9457

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(9Z,11E,13E)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13E)-octadeca-9,11,13-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trieleostearin

> <CAS>
159099-33-9

> <SYNONYMS>
Glycerol tripunicate

$$$$