Mrv0541 05061311452D          

 35 37  0  0  0  0            999 V2000
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   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033540

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2OCC(O)C(O)C2O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3

> <INCHI_KEY>
XBHWAKRDNVCHEC-UHFFFAOYSA-N

> <FORMULA>
C24H32O11

> <MOLECULAR_WEIGHT>
496.5043

> <EXACT_MASS>
496.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.01017690514924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl}-2-methoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.157277173999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202201466091266

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.992008927769572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774159962129175

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
121.83759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl}-2-methoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside

> <CAS>
62223-56-7

$$$$