Mrv1572004251602312D          

 50 53  0  0  0  0            999 V2000
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    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
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 50 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM021072

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCCO)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O21/c1-10-15(34)16(35)24(13(8-33)45-10)49-28-20(39)18(37)25(50-29-26(43-5-4-30)21(40)23(42-3)12(7-32)47-29)14(48-28)9-44-27-19(38)17(36)22(41-2)11(6-31)46-27/h10-40H,4-9H2,1-3H3

> <INCHI_KEY>
CWSZBVAUYPTXTG-UHFFFAOYSA-N

> <FORMULA>
C29H52O21

> <MOLECULAR_WEIGHT>
736.714

> <EXACT_MASS>
736.300108694

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.09106345049351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-{[4-hydroxy-3-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-6.224969689666667

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.347054604182727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87698565957211

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98129267575964

> <JCHEM_POLAR_SURFACE_AREA>
314.83000000000004

> <JCHEM_REFRACTIVITY>
157.09810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-{[4-hydroxy-3-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxyethyl cellulose

$$$$