Mrv0541 05061312372D          

 26 27  0  0  0  0            999 V2000
    0.7391    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    5.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    6.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    5.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    4.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    4.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    5.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    4.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    4.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    0.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    2.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034477

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(C)C(O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-

> <INCHI_KEY>
JNKNAUQBPPWDQQ-TWGQIWQCSA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.4055

> <EXACT_MASS>
366.167853186

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92040659751765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)(5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.6064916123333335

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.901145776618513

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.614221322581727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8406013393749694

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
93.16849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)(5-hydroxy-4-methyl-2-oxo-5H-furan-3-yl)methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Secoeremopetasitolide A

> <CAS>
178402-70-5

$$$$