Mrv0541 05061305272D          

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   -1.5617    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024724

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3

> <INCHI_KEY>
AVIZABGQXBMRCJ-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57067957866722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.757765171999999

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.29646625015084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.450525326367961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064568286553094

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
126.07969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mammea A/AB cyclo F

> <CAS>
30390-13-7

$$$$