Mrv2104 06072104352D          

 45 49  0  0  1  0            999 V2000
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   18.4443  -13.9493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.7420  -13.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7094  -12.2838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7636  -15.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4489  -15.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0956  -14.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6250  -15.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8626  -16.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0957  -16.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1479  -17.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9471  -17.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3888  -16.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9144  -13.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5688  -12.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5863  -11.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2833  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9978  -12.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7122  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7122  -10.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4267  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1412  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8556  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5701  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2846  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9991  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7135  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4280  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1425  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8569  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5714  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2859  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0004  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7148  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4293  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1438  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8582  -12.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5727  -11.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 13 17  1  0  0  0  0
  2 14  1  1  0  0  0
  9 15  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
  2  6  1  0  0  0  0
  1 21  1  1  0  0  0
  3  7  1  0  0  0  0
  7 22  1  1  0  0  0
 21 22  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002031

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)C4

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)43-30-39(41)29-38-26-22-33-32-24-27-42-34(32)23-25-37(33,2)35(38)21-20-31(39)28-38/h24,27,31,33,35,41H,3-23,25-26,28-30H2,1-2H3/t31-,33-,35+,37-,38+,39+/m1/s1

> <INCHI_KEY>
FNJONHVYAFLGBB-HUQKSBPVSA-N

> <FORMULA>
C39H64O4

> <MOLECULAR_WEIGHT>
596.937

> <EXACT_MASS>
596.480460541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7670742821845743e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
76.82696254117118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl nonadecanoate

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
10.931787681666664

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752214944221015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745392583663205

> <JCHEM_POLAR_SURFACE_AREA>
59.67000000000001

> <JCHEM_REFRACTIVITY>
175.94449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$