Mrv1572004261617392D          

 61 64  0  0  1  0            999 V2000
  -12.8605    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   18.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   16.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   16.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   16.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   17.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   17.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   17.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   17.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   17.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   17.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   16.8805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   17.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   16.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   17.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37  2  1  0  0  0  0
 37  3  1  0  0  0  0
 37 25  1  0  0  0  0
 38  4  1  1  0  0  0
 38 26  1  0  0  0  0
 39 28  2  0  0  0  0
 39 36  1  0  0  0  0
 40 32  1  0  0  0  0
 40 36  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 42 38  1  0  0  0  0
 43 31  1  0  0  0  0
 43 41  1  0  0  0  0
 44 33  1  0  0  0  0
 44 41  1  0  0  0  0
 45 27  1  0  0  0  0
 46  5  1  6  0  0  0
 46 34  1  0  0  0  0
 46 39  1  0  0  0  0
 46 44  1  0  0  0  0
 47  6  1  6  0  0  0
 47 35  1  0  0  0  0
 47 42  1  0  0  0  0
 47 43  1  0  0  0  0
 48 45  2  0  0  0  0
 40 49  1  6  0  0  0
 49 45  1  0  0  0  0
 50 14  1  0  0  0  0
 51 15  1  0  0  0  0
 52 17  1  0  0  0  0
 53 18  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 38 56  1  6  0  0  0
 40 57  1  1  0  0  0
 58 41  1  0  0  0  0
 59 42  1  0  0  0  0
 60 43  1  0  0  0  0
 61 44  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039597

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CCC1([H])C3([H])CCC([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CCC21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/b15-14-,18-17+,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <INCHI_KEY>
XQWTZYBOKFFMKJ-PJLYZODWSA-N

> <FORMULA>
C47H78O2

> <MOLECULAR_WEIGHT>
675.139

> <EXACT_MASS>
674.600181752

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
87.82040521038608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (5Z,8E,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
14.726452623

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0423161829669185

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
215.96170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (5Z,8E,11Z)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CE(20:3(5Z,8Z,11Z))

$$$$