Mrv2104 06072104352D          

 40 44  0  0  0  0            999 V2000
   17.4308  -18.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1951  -18.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9264  -13.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9095  -19.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9001  -17.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1994  -16.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2737  -17.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5931  -17.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9390  -17.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6446  -15.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7661  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0619  -17.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0611  -16.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5957  -16.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8327  -15.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5369  -16.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4806  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4551  -15.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9235  -14.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2997  -15.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3905  -14.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786  -14.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4751  -15.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444  -14.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9095  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6240  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3385  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0529  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7674  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4819  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1964  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6253  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3398  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0542  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7687  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4832  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1977  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9121  -18.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6266  -18.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
M  END
> <DATABASE_ID>
PHUB002035

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC2C1(C)C=CC2=C(C=CO2)C1CC3

> <INCHI_IDENTIFIER>
InChI=1/C36H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h20-22,24,28,30,32,38H,3-19,23,25-27H2,1-2H3

> <INCHI_KEY>
UMZARYXKQBKPOL-UHFFFAOYNA-N

> <FORMULA>
C36H56O4

> <MOLECULAR_WEIGHT>
552.84

> <EXACT_MASS>
552.417860283

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.767332540837176e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
68.71838191143712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl}methyl hexadecanoate

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
9.474767489999998

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752198991897757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.792598844970369

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
163.10410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl}methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$