Mrv0541 05061312212D          

 37 36  0  0  0  0            999 V2000
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 32  2  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034166

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+

> <INCHI_KEY>
BOYBJOZTRHQFNM-SFQUDFHCSA-N

> <FORMULA>
C34H68O3

> <MOLECULAR_WEIGHT>
524.9019

> <EXACT_MASS>
524.516846042

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.696287639406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
10.776679610666665

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371897199

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87722134438365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
164.52450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
25-Methyl-21-tritriacontene-1,9,11-triol

> <CAS>
151454-19-2

$$$$