Mrv1652307201900082D          

 35 37  0  0  0  0            999 V2000
   -0.2481    1.8928    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
   -0.2822    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    2.8113    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
   -1.0946    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    2.6680    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475    4.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179    2.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  2  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 10  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034664

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3

> <INCHI_KEY>
QWCOEYNCDIXGMI-UHFFFAOYSA-N

> <FORMULA>
C24H42O11

> <MOLECULAR_WEIGHT>
506.589

> <EXACT_MASS>
506.272712172

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.392692288607336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.7587563550000007

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308989373716454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.702004984412419

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
122.58399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside]

> <CAS>
177261-74-4

$$$$