Mrv1652307201900092D          

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    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5003    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034735

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2

> <INCHI_KEY>
YIGQNWGFLQZODP-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69265112241266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.8957694033333334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428121564874115

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905290325912652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
233.9099999999999

> <JCHEM_REFRACTIVITY>
156.28439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Episesaminol glucosyl-(1->6)-glucoside

$$$$