
  Mrv0541 07301213382D          

 53 56  0  0  0  0            999 V2000
    4.8908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.3000    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
   14.3783    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
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 22 20  1  0  0  0  0
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 38 13  1  0  0  0  0
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 47  7  1  0  0  0  0
 47 25  1  0  0  0  0
 48 18  1  0  0  0  0
 48 26  1  0  0  0  0
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 50 24  1  0  0  0  0
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 53 23  1  0  0  0  0
 53 25  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001652

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCOC(OC1OC(CO)C(OC2OC(O)C(OC3OC(CO)C(OC4OC(O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O26/c28-1-5(32)8(33)23(45-4-31)53-25-16(41)11(36)19(7(3-30)47-25)49-27-17(42)12(37)20(22(44)52-27)50-24-15(40)10(35)18(6(2-29)46-24)48-26-14(39)9(34)13(38)21(43)51-26/h5-44H,1-4H2

> <INCHI_KEY>
JAEVVUVBPPQABG-UHFFFAOYSA-N

> <FORMULA>
C27H48O26

> <MOLECULAR_WEIGHT>
788.6544

> <EXACT_MASS>
788.243381708

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
72.77565035928723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-1-(hydroxymethoxy)butoxy]oxan-3-yl]oxy}-2,4,5-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-9.321568054333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.381739861322265

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.892696745251277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9454191850723044

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000002

> <JCHEM_REFRACTIVITY>
153.14950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-1-(hydroxymethoxy)butoxy]oxan-3-yl]oxy}-2,4,5-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
