Mrv0541 05061312152D          

 42 43  0  0  0  0            999 V2000
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   18.1966   21.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0047   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1440   19.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   19.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289   20.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   18.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494   19.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   19.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986   19.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   21.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7593   20.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119   21.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142   21.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0181   18.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9343   20.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979   18.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124   18.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468   21.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2404   20.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   17.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   19.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979   17.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468   22.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   18.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6793   21.4112    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
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M  END
> <DATABASE_ID>
CHEM034061

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1

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

> <INCHI_KEY>
QVMZZZFJAWBQSP-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.34104515905754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
7.496113493666664

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348923332463091

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.726800265635507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1440776484611597

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
167.49029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gigantetrocinone

$$$$