Mrv0541 05061305352D          

 26 29  0  0  0  0            999 V2000
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    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
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024923

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6+

> <INCHI_KEY>
FYNKIYMILKEXOG-UXBLZVDNSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.590788371215254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.367022208999999

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.613954976433423

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.93622834732114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826291973199993

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
92.61099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eremopetasitenin A1

> <CAS>
71047-01-3

> <SYNONYMS>
Eremopetasitenin B1

$$$$