Mrv0541 05061312392D          

 28 30  0  0  0  0            999 V2000
    8.1802   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181    3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279    1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
  4 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034528

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,25H,4-7,11H2,1-3H3

> <INCHI_KEY>
ACTVOSXZOZQENN-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58102247886144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.2952855376666665

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.697114679877405

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.153788301214712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.430754415822778

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
105.23629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Dehydroporson

> <CAS>
171438-25-8

$$$$