Mrv0541 02241223362D          

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M  END
> <DATABASE_ID>
CHEM025924

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

> <INCHI_KEY>
FLUADVWHMHPUCG-UHFFFAOYSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8383040544567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-9.841341900666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.971733979279708

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57075100656541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914922

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
166.014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Verbacose

$$$$