Mrv0541 05061310292D          

 29 30  0  0  0  0            999 V2000
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   -2.9684   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  4  1  0  0  0  0
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 10  8  1  0  0  0  0
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 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031834

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3

> <INCHI_KEY>
WOSYVGNDRYBQCQ-UHFFFAOYSA-N

> <FORMULA>
C17H29NO11

> <MOLECULAR_WEIGHT>
423.4123

> <EXACT_MASS>
423.174060775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.189566836226646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-3.0002636616666676

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431830436062189

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909478656385417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
91.88300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neolinustatin

> <CAS>
72229-42-6

$$$$