Mrv0541 02241215532D          

 34 36  0  0  1  0            999 V2000
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    1.5143   -3.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3393   -3.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7518   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7518   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5482    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3732    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5482   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3557    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3557    3.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3557    4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    3.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9268    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  9 12  1  1  0  0  0
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M  END
> <DATABASE_ID>
CHEM029232

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-/m1/s1

> <INCHI_KEY>
MWNCPUNLDATDBW-AKBNUTDMSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.010724936440155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-7.323680943333332

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.317476329966436

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852156910830562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
279.67999999999995

> <JCHEM_REFRACTIVITY>
100.60160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fagopyritol B2

> <CAS>
116261-02-0

$$$$