Mrv0541 05061305022D          

 35 39  0  0  0  0            999 V2000
    5.1700    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    3.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
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 25 23  1  0  0  0  0
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 26  9  1  0  0  0  0
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 32 12  1  0  0  0  0
 32 24  1  0  0  0  0
 33 14  1  0  0  0  0
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 35 21  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024182

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C3C1(C)CCC(=O)OC3(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O8/c1-13-16-12-32-24(30)20(16)22(31-7)15-10-18-26(5)9-8-19(29)34-25(3,4)23(26)17(33-14(2)28)11-27(18,6)35-21(13)15/h17-18,23H,8-12H2,1-7H3

> <INCHI_KEY>
XBPVWACQUMEORV-UHFFFAOYSA-N

> <FORMULA>
C27H34O8

> <MOLECULAR_WEIGHT>
486.5541

> <EXACT_MASS>
486.225368064

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.1683180683042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.245024200333334

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189213655948052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5924761143475274

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
125.90229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Austalide I

> <CAS>
96817-08-2

$$$$