Mrv0541 05061306442D          

 38 44  0  0  0  0            999 V2000
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    6.6253   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5163   -3.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0078    0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7042   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB010811

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

> <INCHI_KEY>
LFAMVZIOUNWBKU-UHFFFAOYSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.5636

> <EXACT_MASS>
530.215197308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.7240245954279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
1.3014419656666651

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.791900194254119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1216697032518295

> <JCHEM_POLAR_SURFACE_AREA>
134.03

> <JCHEM_REFRACTIVITY>
125.95569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010811

> <GENERIC_NAME>
7-Acetoxy-6-hydroxylimonin

$$$$