Mrv1572004261620142D          

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M  END
> <DATABASE_ID>
CHEM040433

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20,23,25-26,49H,4-19,21-22,24,27-48H2,1-3H3/b23-20+,26-25+/t49-/m1/s1

> <INCHI_KEY>
LPVYEZCNQWNPJQ-CXYYTNCMSA-N

> <FORMULA>
C52H96O6

> <MOLECULAR_WEIGHT>
817.334

> <EXACT_MASS>
816.720690811

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
109.69235854290892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
18.644873036

> <ALOGPS_LOGS>
-8.04

> <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>
248.12450000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(15:0/18:1(9Z)/16:1(9Z))[iso6]

$$$$