Mrv0541 05061308352D          

 30 33  0  0  0  0            999 V2000
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    3.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    2.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029511

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-8-10-4-5-21(3)13(6-11(23)9(2)14(21)18(10)30-19(8)27)29-20-17(26)16(25)15(24)12(7-22)28-20/h8-10,12-18,20,22,24-26H,4-7H2,1-3H3

> <INCHI_KEY>
ZNBJBJUEJZNPLD-UHFFFAOYSA-N

> <FORMULA>
C21H32O9

> <MOLECULAR_WEIGHT>
428.4734

> <EXACT_MASS>
428.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8578394589492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydronaphtho[1,2-b]furan-2,8-dione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.12706963733333354

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200068733741922

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210530307000356

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454267677

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
100.98159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-naphtho[1,2-b]furan-2,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Taraxacolide 1-O-b-D-glucopyranoside

> <CAS>
75911-12-5

$$$$