Mrv0541 05061307142D          

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    4.7707   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9141   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027782

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H66O4/c1-3-4-5-6-7-19-22-25-28-33(36)34(37)29-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3

> <INCHI_KEY>
KKUONIIRIFHWJC-UHFFFAOYSA-N

> <FORMULA>
C35H66O4

> <MOLECULAR_WEIGHT>
550.8961

> <EXACT_MASS>
550.4961106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.56873404691828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(19,20-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
11.779610253666664

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.941437150411005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.883475303328535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1440192571762076

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
166.4833

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(19,20-dihydroxytriacontyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artemoin A

$$$$