Mrv0541 05061312442D          

 42 43  0  0  0  0            999 V2000
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   19.7329    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    3.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8939    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2808    2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009    3.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    4.6224    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
 11 10  1  0  0  0  0
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 24 23  1  0  0  0  0
 27  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027563

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=C(C)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-30-27(2)26-41-35(30)40/h28-29,31-34,36-39H,3-26H2,1-2H3

> <INCHI_KEY>
FZKCHWNHNWJHIW-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.46725513472742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
7.533040884999999

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.383754295514748

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.853346121928833

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274309109923975

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
169.2064

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Annonacin

> <CAS>
111035-65-5

> <SYNONYMS>
Annonacin A; cis-Annonacin

$$$$