Mrv1652309072206272D          

 26 29  0  0  1  0            999 V2000
    2.1607    5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    5.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    3.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    4.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    3.1983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6865    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1002    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0440    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    1.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    2.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4076    1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    2.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6863    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    1.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  6  0  0  0
  7 23  1  0  0  0  0
 17 23  1  0  0  0  0
 11 24  1  1  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0243827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(=O)O[C@H]1CC2=C[C@H](C[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12+,13-,14+,15+,19-/m1/s1

> <INCHI_KEY>
WIQOUTANBFOBPB-BLXOOQHHSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.971633933659525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.0^{3,5}.0^{6,10}]hexadec-13(16)-en-11-yl 2-methylprop-2-enoate

> <JCHEM_LOGP>
2.3383250223333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.488289576502883

> <JCHEM_PKA_STRONGEST_BASIC>
-4.241429460123731

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
87.97679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.0^{3,5}.0^{6,10}]hexadec-13(16)-en-11-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0243827

> <GENERIC_NAME>
(1s,3r,5s,6s,10r,11s)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.0³,⁵.0⁶,¹⁰]hexadec-13(16)-en-11-yl 2-methylprop-2-enoate

$$$$