Mrv0541 05061304532D          

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M  END
> <DATABASE_ID>
CHEM023511

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+

> <INCHI_KEY>
PRXRUNOAOLTIEF-WUOFIQDXSA-N

> <FORMULA>
C60H108O8

> <MOLECULAR_WEIGHT>
957.4947

> <EXACT_MASS>
956.804420432

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
125.24011931790582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
19.77649345066667

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311370151199274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537406695865437

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
286.6235

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sorbitan trioleate

> <CAS>
5960-06-5

$$$$