Mrv0541 05061311202D          

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M  END
> <DATABASE_ID>
CHEM033025

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(O)C(O)C(O)C1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2

> <INCHI_KEY>
BSCUNSVAACYEAI-UHFFFAOYSA-N

> <FORMULA>
C17H30O15

> <MOLECULAR_WEIGHT>
474.4111

> <EXACT_MASS>
474.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
44.172741074094844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-5.843875567333333

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.964152617661581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21590952953352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648668222597399

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
94.78750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
alpha-D-Xylopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-glucose

> <CAS>
69637-98-5

$$$$