Mrv1652306031609242D          

 85 84  0  0  0  0            999 V2000
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8684   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8684   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1789    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9184   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1559   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8921    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9809   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6065    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3934   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3210    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2184   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6309   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7499    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4559   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4644    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 47 39  1  0  0  0  0
 48 40  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 52 44  1  0  0  0  0
 53 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 47  1  0  0  0  0
 56 48  1  0  0  0  0
 57 49  1  0  0  0  0
 58 50  1  0  0  0  0
 59 51  1  0  0  0  0
 60 52  1  0  0  0  0
 61 53  1  0  0  0  0
 62 54  1  0  0  0  0
 63 55  1  0  0  0  0
 64 56  1  0  0  0  0
 69  1  1  0  0  0  0
 69  2  1  0  0  0  0
 69 57  1  0  0  0  0
 70  3  1  0  0  0  0
 70  4  1  0  0  0  0
 70 58  1  0  0  0  0
 71  5  1  0  0  0  0
 71  6  1  0  0  0  0
 71 59  1  0  0  0  0
 72  7  1  0  0  0  0
 72  8  1  0  0  0  0
 72 60  1  0  0  0  0
 73 61  1  0  0  0  0
 74 62  1  0  0  0  0
 75 63  1  0  0  0  0
 76 64  1  0  0  0  0
 77 65  1  0  0  0  0
 77 66  1  0  0  0  0
 77 67  1  0  0  0  0
 77 68  1  0  0  0  0
 78 73  2  0  0  0  0
 79 74  2  0  0  0  0
 80 75  2  0  0  0  0
 81 76  2  0  0  0  0
 82 65  1  0  0  0  0
 82 73  1  0  0  0  0
 83 66  1  0  0  0  0
 83 74  1  0  0  0  0
 84 67  1  0  0  0  0
 84 75  1  0  0  0  0
 85 68  1  0  0  0  0
 85 76  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045539

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3

> <INCHI_KEY>
LPGFSDGXTDNTCB-UHFFFAOYSA-N

> <FORMULA>
C77H148O8

> <MOLECULAR_WEIGHT>
1202.023

> <EXACT_MASS>
1201.117421726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
233

> <JCHEM_AVERAGE_POLARIZABILITY>
164.98621028930603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(16-methylheptadecanoyl)oxy]-2,2-bis({[(16-methylheptadecanoyl)oxy]methyl})propyl 16-methylheptadecanoate

> <ALOGPS_LOGP>
9.35

> <JCHEM_LOGP>
27.871980141999998

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.432406372849933

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
362.6916999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(16-methylheptadecanoyl)oxy]-2,2-bis({[(16-methylheptadecanoyl)oxy]methyl})propyl 16-methylheptadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2-bis[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl bis(isooctadecanoate)

> <CAS>
62125-22-8

$$$$