Mrv1652306031608322D          

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M  END
> <DATABASE_ID>
CHEM044753

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42(44(45)46-43)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3

> <INCHI_KEY>
GMQSKWLTTMNPAH-UHFFFAOYSA-N

> <FORMULA>
C44H84O2

> <MOLECULAR_WEIGHT>
645.154

> <EXACT_MASS>
644.647131945

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.7108176368534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-henicosylidene-3-icosyloxetan-2-one

> <ALOGPS_LOGP>
11.51

> <JCHEM_LOGP>
17.904326465666664

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.284401101259199

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.4018

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-henicosylidene-3-icosyloxetan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-icosyl-4-henicosylidene-2-oxetanone

$$$$