Mrv0541 02241210292D          

 34 37  0  0  0  0            999 V2000
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   -3.2494   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8208   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3196   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1060    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2494    2.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3196   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030157

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3

> <INCHI_KEY>
ZXYSCJISDAKHPX-UHFFFAOYSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.5977

> <EXACT_MASS>
470.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50060754926325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.323425488666668

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.547233676234498

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.91577657271087

> <JCHEM_PKA_STRONGEST_BASIC>
-6.75838544173817

> <JCHEM_POLAR_SURFACE_AREA>
94.58000000000001

> <JCHEM_REFRACTIVITY>
127.63589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl lucidenate F

> <CAS>
98665-10-2

$$$$