Mrv0541 05061307552D          

 35 36  0  0  0  0            999 V2000
   12.4959    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6075   11.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0339   11.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3164    7.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3538    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4972    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2117    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9262    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6406    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3551    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0696    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7841    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4985    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2130    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9275    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3895    9.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1581   10.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8716    8.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6786    7.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6742   10.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0709    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3454   11.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9146    8.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3947   10.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7854    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0911    8.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5390    9.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419   10.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3564    8.9282    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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  2  0  0  0  0
 27  2  2  0  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
 30 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31 24  1  0  0  0  0
 31 28  2  0  0  0  0
 32 25  1  0  0  0  0
 32 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 20  1  0  0  0  0
 34 33  2  0  0  0  0
 35 26  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028603

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21-25H,2,5-20,26H2,1,3-4H3

> <INCHI_KEY>
LIMRDFZTVWETFB-UHFFFAOYSA-N

> <FORMULA>
C33H50O2

> <MOLECULAR_WEIGHT>
478.7489

> <EXACT_MASS>
478.381080844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
63.27663398649672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate

> <ALOGPS_LOGP>
8.98

> <JCHEM_LOGP>
11.555082100000002

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044701156524642

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
151.12700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Deterrol stearate

> <CAS>
52898-98-3

$$$$