Mrv0541 05061306452D          

 37 37  0  0  0  0            999 V2000
  -10.0037    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5748    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5748    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8603    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8603    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    6.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    7.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    8.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    9.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    9.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    9.2414    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
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 31 30  1  0  0  0  0
 33  2  1  0  0  0  0
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 37 35  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027167

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,32-33H,3-13,16-17,20-31H2,1-2H3/b15-14-,19-18-

> <INCHI_KEY>
ZZXWNKPYSIVFNM-XUWLZAGCSA-N

> <FORMULA>
C35H62O2

> <MOLECULAR_WEIGHT>
514.8656

> <EXACT_MASS>
514.474981228

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.49864774439746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
13.51738907433333

> <ALOGPS_LOGS>
-7.83

> <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>
165.68550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Muricadienin

> <CAS>
206131-77-3

$$$$