Mrv0541 05061306572D          

 29 31  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    0.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  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
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027403

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3

> <INCHI_KEY>
UQEPDFZSKJICHS-UHFFFAOYSA-N

> <FORMULA>
C21H34O8

> <MOLECULAR_WEIGHT>
414.4899

> <EXACT_MASS>
414.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73019470177509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.16342394366666563

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173990355065222

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206992832128737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836839339396

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
104.00909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside

$$$$