Mrv0541 02241210502D          

 36 38  0  0  0  0            999 V2000
    2.7787   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -0.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   -0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032261

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C=C=C1C(C)(C)CC(CC1(C)O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O12/c1-12(26)5-6-15-22(2,3)7-13(8-23(15,4)31)35-20-18(29)17(28)16(27)14(36-20)9-33-21-19(30)24(32,10-25)11-34-21/h5,13-14,16-21,25,27-32H,7-11H2,1-4H3

> <INCHI_KEY>
WGFLJEFKPRMWSU-UHFFFAOYSA-N

> <FORMULA>
C24H38O12

> <MOLECULAR_WEIGHT>
518.5513

> <EXACT_MASS>
518.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.368069119118424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-2.2705442496666692

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.312091043050103

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.703026199901839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
122.96729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinnamoside

> <CAS>
108567-70-0

$$$$