Mrv1652303262014162D          

 57 60  0  0  1  0            999 V2000
   18.1486  -13.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4389  -12.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5980  -11.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5980  -12.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8836  -12.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1691  -12.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3787  -10.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8836  -10.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4183  -12.4574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3787  -12.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691  -11.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8601  -11.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8968  -13.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6350  -10.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5980  -10.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4117  -13.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6536  -11.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1559  -13.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4247  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6400  -13.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8717  -12.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4423  -10.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8648  -13.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0840   -9.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6986   -9.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5059   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7621   -8.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4358  -13.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7257  -13.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2112   -7.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5694   -8.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0128  -13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2969  -13.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5840  -13.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675  -13.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1547  -13.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386  -13.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7258  -13.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0098  -13.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970  -13.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869  -13.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8799  -13.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640  -13.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511  -13.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351  -13.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223  -13.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062  -13.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929  -13.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640  -13.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481  -13.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411  -13.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251  -13.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6723  -12.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474  -11.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1302  -12.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0714  -10.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 54  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 55  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 56  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 57  1  6  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109589

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1

> <INCHI_KEY>
PUKCXSHDVCMMAN-FYGHJIOESA-N

> <FORMULA>
C51H90O2

> <MOLECULAR_WEIGHT>
735.2591

> <EXACT_MASS>
734.694082124

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.63242765990543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
11.19

> <JCHEM_LOGP>
17.228570596333334

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
232.13249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (15Z)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109589

> <GENERIC_NAME>
CE(24:1(15Z))

$$$$