Mrv0541 05061304562D          

 41 43  0  0  0  0            999 V2000
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   13.8686   17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2644   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   17.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   18.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   16.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4961   16.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0481   17.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7209   17.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287   17.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8803   18.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2730   16.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   17.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023580

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-14-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3

> <INCHI_KEY>
ICSXGOKNISTZTO-UHFFFAOYSA-N

> <FORMULA>
C35H62O6

> <MOLECULAR_WEIGHT>
578.8632

> <EXACT_MASS>
578.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.54168802104066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-7-{5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}heptyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
8.867958210333335

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903211821785249

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.109964201230348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022876858394

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
165.83309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-7-{5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}heptyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Asimilobin

> <CAS>
168075-15-8

$$$$