Mrv0541 05061312152D          

 38 39  0  0  0  0            999 V2000
   -9.7017   -2.7775    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
   -8.9873   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    0.9350    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
   -2.1445    7.8369    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
   -2.8590    8.2494    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
   -3.5735    7.8369    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
   -6.8438    1.3475    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
    1.4278    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438    2.1725    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
    2.1423    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    2.5850    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
    2.8568    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    3.4100    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
    3.5713    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    5.7744    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
   -5.4149    4.6475    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
    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
   -5.8274    5.3619    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
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 32 30  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034064

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC1OC1CC\C=C/CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-

> <INCHI_KEY>
PTXDXCCEDUBSJA-ATJXCDBQSA-N

> <FORMULA>
C35H62O3

> <MOLECULAR_WEIGHT>
530.865

> <EXACT_MASS>
530.46989585

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3149563644503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13Z)-16-(3-dodecyloxiran-2-yl)hexadec-13-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
12.579392169333335

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2017282866762695

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
164.0898

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13Z)-16-(3-dodecyloxiran-2-yl)hexadec-13-en-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxymurin B

> <CAS>
151592-70-0

$$$$