Mrv0541 02241215322D          

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M  END
> <DATABASE_ID>
CHEM030619

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3

> <INCHI_KEY>
TVWBWDIJOLFFCK-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.6339

> <EXACT_MASS>
694.21089979

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
67.46553720177543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-1.0569560643333322

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.234566187519706

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.637576761577053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128022836

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
158.8489

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)

$$$$