Mrv0541 05061305442D          

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M  END
> <DATABASE_ID>
CHEM025114

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24+,27-25+

> <INCHI_KEY>
AFLXUGKIZQFJJI-OWUYFMIJSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.46453480534282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(9E)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <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>
252.72550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(9E)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
35804-98-9

$$$$