Mrv0541 05061312052D          

 38 39  0  0  0  0            999 V2000
   -0.7191   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7104   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   12.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   12.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544   12.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7125   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   14.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   15.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   13.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   13.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   12.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   15.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993   15.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   14.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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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 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033882

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-

> <INCHI_KEY>
KEQNDOBNCIQHAL-QFMQDTALSA-N

> <FORMULA>
C35H56O3

> <MOLECULAR_WEIGHT>
524.8173

> <EXACT_MASS>
524.422945658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5303002876054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
11.785309442666668

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826745347663255

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
163.9789

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flavidulol D

> <CAS>
156980-40-4

$$$$