Mrv0541 05061310312D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031897

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+

> <INCHI_KEY>
CWDBCXIAEGDANA-XNTDXEJSSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.6228

> <EXACT_MASS>
484.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.011030764384635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.8768925769999991

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185804902413302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209278191546465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
127.75729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Goshonoside F2

> <CAS>
90851-25-5

$$$$