Mrv0541 05061309042D          

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M  END
> <DATABASE_ID>
CHEM030076

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H94O6/c1-4-6-8-10-12-14-16-17-18-24-28-32-36-40-50(53)57-48(39-35-31-27-23-20-19-21-25-29-33-37-45-43-44(3)55-51(45)54)49-42-41-47(56-49)46(52)38-34-30-26-22-15-13-11-9-7-5-2/h43-44,46-49,52H,4-42H2,1-3H3

> <INCHI_KEY>
GBSUIQLRRKMVMZ-UHFFFAOYSA-N

> <FORMULA>
C51H94O6

> <MOLECULAR_WEIGHT>
803.2885

> <EXACT_MASS>
802.70504074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.55210274040742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl hexadecanoate

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
17.400745594333333

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.165146052700862

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.150301175822285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.14866532662555

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
239.5956

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-5H-furan-3-yl)tridecyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Palmitoylsolamin

> <CAS>
213313-60-1

$$$$