Mrv0541 02241212522D          

 27 27  0  0  0  0            999 V2000
   -4.9868   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2443   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1021   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1834   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026439

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

> <INCHI_KEY>
HWCBBIAYOKOIHB-UHFFFAOYSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.5613

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.56460934590085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.847729532999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871448004426892

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277057619232806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208399833925805

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
111.85369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
[12]-Gingerdiol

$$$$