Mrv0541 02241210022D          

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   -0.5965    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033249

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3

> <INCHI_KEY>
ZIEQNJFDWXPCBV-UHFFFAOYSA-N

> <FORMULA>
C16H28O11

> <MOLECULAR_WEIGHT>
396.3869

> <EXACT_MASS>
396.163161738

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88227691773102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.3357892593333336

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.309253381784497

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700474155746646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
85.52159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(3-Methylbutanoyl)-6-apiosylglucose

> <CAS>
467242-31-5

$$$$