Mrv1572004261606352D          

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M  END
> <DATABASE_ID>
CHEM035937

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,48H,4-18,25-47H2,1-3H3/b22-19+,23-20+,24-21+

> <INCHI_KEY>
SKGWNZXOCSYJQL-IKVQWSBMSA-N

> <FORMULA>
C51H92O6

> <MOLECULAR_WEIGHT>
801.291

> <EXACT_MASS>
800.689390682

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
106.11563660264585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(9E)-hexadec-9-enoyloxy]propan-2-yl (9E)-hexadec-9-enoate

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
17.838382714333335

> <ALOGPS_LOGS>
-8.07

> <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>
244.64010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(9E)-hexadec-9-enoyloxy]propan-2-yl (9E)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
TG(16:1(9Z)/16:1(9Z)/16:1(9Z))[iso]

> <CAS>
30773-83-2

$$$$