Mrv1572004251600342D          

 28 29  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  1  1  0  0  0  0
 21  7  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005070

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC1OC(OC)C(OC)C(OC)C1OC1OC(CO)C(OC)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O11/c1-21-7-9-13(14(23-3)15(24-4)17(25-5)27-9)28-16-11(20)10(19)12(22-2)8(6-18)26-16/h8-20H,6-7H2,1-5H3

> <INCHI_KEY>
WHJKCPTVEYZNOG-UHFFFAOYSA-N

> <FORMULA>
C17H32O11

> <MOLECULAR_WEIGHT>
412.432

> <EXACT_MASS>
412.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.004179070892015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-5-methoxy-2-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.4877423453333338

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.819869827679636

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274753785613903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981292469637128

> <JCHEM_POLAR_SURFACE_AREA>
134.53000000000003

> <JCHEM_REFRACTIVITY>
92.09270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-5-methoxy-2-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
CELLULOSE, METHYL

> <CAS>
9004-67-5

> <SYNONYMS>
Cellulose, methyl ether; Methyl cellulose

$$$$