Mrv0541 05061306132D          

 39 39  0  0  0  0            999 V2000
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   14.8893   21.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2421   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3842   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5263   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3316   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4763   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1908   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9052   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3342   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0486   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5168   20.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7631   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8494   22.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2363   22.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6563   22.2955    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
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M  END
> <DATABASE_ID>
CHEM026732

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+

> <INCHI_KEY>
PGJOSPXBOBXUCT-HIASSRJUSA-N

> <FORMULA>
C37H66O2

> <MOLECULAR_WEIGHT>
542.9187

> <EXACT_MASS>
542.506281356

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
75.33132142958323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13E,17E)-dotriaconta-13,17-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
11.02

> <JCHEM_LOGP>
14.406526404333333

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-6.879887748924184

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
174.88750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13E,17E)-dotriaconta-13,17-dien-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Muridienin 2

> <CAS>
185502-81-2

$$$$