Mrv0541 02241216002D          

 28 32  0  0  0  0            999 V2000
    3.0055    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033859

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+

> <INCHI_KEY>
UHSPLLCHEOVMGH-BUOZRGFLSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83136296684563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.516222130666668

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8466161868076165

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
110.4212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tokinolide A

> <CAS>
112899-62-4

$$$$