Mrv0541 05061310542D          

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M  END
> <DATABASE_ID>
CHEM032510

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

> <INCHI_KEY>
FLDFNEBHEXLZRX-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
60.98957384425555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-7.721426455000001

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965010430401417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54118577761773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786935020911766

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
134.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nystose

> <CAS>
13133-07-8

$$$$