Mrv0541 05061309112D          

 47 51  0  0  0  0            999 V2000
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    0.5101    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9557   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7781   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8104    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    3.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3036   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6847   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030216

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3

> <INCHI_KEY>
XNUIYJUJZLMXMW-UHFFFAOYSA-N

> <FORMULA>
C32H44O15

> <MOLECULAR_WEIGHT>
668.6828

> <EXACT_MASS>
668.268020738

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
67.30102208923076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({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)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.49898683866666627

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.361409734889076

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657059431350795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4526540675998003

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
161.09960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({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)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myricanol 5-[arabinosyl-(1->6)-glucoside]

$$$$