Mrv0541 05061306392D          

 27 28  0  0  0  0            999 V2000
    0.7395   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -0.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    3.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027062

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C)C(=O)OC1CC(C)(O)\C=C/C(=O)/C(CO)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-

> <INCHI_KEY>
NEJKUCWBWUMARI-IOZUUXKMSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21356549268255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.8292430333333336

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.478838404880754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1964517824796355

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8183420633325786

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
99.61959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3aH,4H,5H,11aH-cyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide

> <CAS>
84588-88-5

$$$$