Mrv0541 05061305452D          

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M  END
> <DATABASE_ID>
CHEM025136

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/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/h25-26,28-29,54H,4-24,27,30-53H2,1-3H3/b28-25+,29-26+

> <INCHI_KEY>
KGSBKZXRGYMKBT-XQHINZDJSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.4479

> <EXACT_MASS>
886.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
119.50850362101484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9E)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
271.12949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9E)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycerol 1,3-di-(9Z-octadecenoate) 2-octadecanoate

> <CAS>
29590-02-1

$$$$