Mrv0541 05061309112D          

 48 52  0  0  1  0            999 V2000
    7.9681   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  0  0  0  0
  2 21  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 33  1  0  0  0  0
  9 43  1  0  0  0  0
 10 37  1  0  0  0  0
 11 39  2  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030215

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3

> <INCHI_KEY>
PXTKHOHAJHGCKB-UHFFFAOYSA-N

> <FORMULA>
C34H40O14

> <MOLECULAR_WEIGHT>
672.673

> <EXACT_MASS>
672.241805988

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
67.83668167254996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.4137754676666674

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78603810635038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.098980234312151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6891361697500304

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
168.94619999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myricanol 5-(6-galloylglucoside)

> <CAS>
113204-18-5

$$$$