Mrv0541 05061306212D          

 40 41  0  0  0  0            999 V2000
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   18.5281   24.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2727   20.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4523   20.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6083   21.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167   19.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4288   21.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2962   19.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643   22.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9607   19.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5848   22.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402   19.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   17.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717   17.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274   23.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8136   24.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9640   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842   18.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5079   23.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640   19.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896   17.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6874   24.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0599   24.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   18.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026874

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3

> <INCHI_KEY>
UYZAPRRSXWLQCO-UHFFFAOYSA-N

> <FORMULA>
C35H64O5

> <MOLECULAR_WEIGHT>
564.8797

> <EXACT_MASS>
564.475375158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.51203153886749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
10.479691692

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432474809215588

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469726094928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148664983209411

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
166.00419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Panatellin

> <CAS>
205439-32-3

$$$$