Mrv0541 05061305022D          

 31 35  0  0  0  0            999 V2000
    4.1749    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    4.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    4.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    4.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    5.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    5.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    2.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24  5  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  2  0  0  0  0
 27 21  2  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024185

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3(O)C(C)(C)C(=O)CCC13C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O6/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)22(2,3)25(23,28)10-9-24(16,5)31-19(13)14/h16,28H,7-12H2,1-6H3

> <INCHI_KEY>
XTSSAALSNSPVIH-UHFFFAOYSA-N

> <FORMULA>
C25H32O6

> <MOLECULAR_WEIGHT>
428.518

> <EXACT_MASS>
428.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65957300714756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.991863077333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.209247966849532

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840663915853867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2971805315884426

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
115.43059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Austalide L

> <CAS>
87833-52-1

$$$$