Mrv0541 05061305022D          

 32 36  0  0  0  0            999 V2000
    5.1700    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9296    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
 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 17  1  0  0  0  0
 31 22  1  0  0  0  0
 32 19  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024183

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3(O)C1(C)CCC(=O)OC3(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-22(2,3)25(23,28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3

> <INCHI_KEY>
GEOMINBWFXSCOW-UHFFFAOYSA-N

> <FORMULA>
C25H32O7

> <MOLECULAR_WEIGHT>
444.5174

> <EXACT_MASS>
444.214803378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.60563173109965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-triene-8,17-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.2964160209999998

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.195439824164616

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.332100256652975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.525681256468628

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
116.52079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-triene-8,17-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Austalide J

> <CAS>
87833-51-0

$$$$