Mrv0541 05061305152D          

 31 35  0  0  0  0            999 V2000
    0.4476    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8113   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0420    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -2.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6036   -0.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
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 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024491

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=C2OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C(=O)C2=CC2=C1C(=O)OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O7/c1-10(25)16-17-13(24(4,5)31-22(17)28)8-12-19(27)18-14(26)9-15-11(20(18)29-21(12)16)6-7-23(2,3)30-15/h6-9,26H,1-5H3

> <INCHI_KEY>
LWJBUOOKYYTUDX-UHFFFAOYSA-N

> <FORMULA>
C24H20O7

> <MOLECULAR_WEIGHT>
420.4114

> <EXACT_MASS>
420.120902994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.767031758020494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-acetyl-21-hydroxy-6,6,17,17-tetramethyl-7,12,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-1(13),3,5(9),10,14(19),15,20-heptaene-2,8-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.016201777666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.530254421267351

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.353213019840558

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597853153149276

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
113.23029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-acetyl-21-hydroxy-6,6,17,17-tetramethyl-7,12,18-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-1(13),3,5(9),10,14(19),15,20-heptaene-2,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artonol B

> <CAS>
186824-58-8

$$$$