Mrv0541 05061309192D          

 24 27  0  0  0  0            999 V2000
   -0.1631   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -0.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    1.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030415

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)C(=O)CC2(C)C1CCC13OC1C(C)(C=C)C(=O)C=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3

> <INCHI_KEY>
OYQREFBZDOJEAT-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.418

> <EXACT_MASS>
330.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85379835988154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.0¹,¹⁴.0⁴,⁹]pentadec-10-ene-7,12-dione

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.7569852393333325

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.80503837217955

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.973902574040626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6850137448530997

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
90.49259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.0¹,¹⁴.0⁴,⁹]pentadec-10-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Yucalexin P8

> <CAS>
119626-47-0

> <SYNONYMS>
Yucalexin P10

$$$$