Mrv1652309172019012D          

 25 28  0  0  0  0            999 V2000
 9998.940110000.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8009 9998.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.078110001.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.219010001.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6525 9999.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.364510000.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9999.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2277 9999.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5132 9999.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5132 9998.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2277 9998.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6527 9999.9737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9382 9999.5612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9382 9998.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6527 9998.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3672 9998.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3672 9999.5612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.364510001.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.650010000.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0790 9999.9810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.079010000.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.791110001.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7911 9999.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5056 9999.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.505610000.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10  2  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 25  4  2  0  0  0  0
 22 21  1  0  0  0  0
 21  3  1  1  0  0  0
 20 23  1  0  0  0  0
 20  7  1  6  0  0  0
 11 14  2  0  0  0  0
  8 13  1  0  0  0  0
 13  1  1  1  0  0  0
 19 12  1  0  0  0  0
 12  5  1  6  0  0  0
 17 20  1  0  0  0  0
 17  6  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016900

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
BPEWUONYVDABNZ-DZBHQSCQSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.415636812061166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7S,10S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-12,15-diene-5,14-dione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.2313274366666658

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.836204178017976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.998336720346294

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
85.79099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7S,10S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-12,15-diene-5,14-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Testolactone

> <CAS>
968-93-4

$$$$