Mrv0541 02241212512D          

 29 31  0  0  0  0            999 V2000
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   -1.9741    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0965   -0.4575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6840    0.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8590    0.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4465   -0.4575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6215   -0.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 22 23  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026285

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12?,13?,15-,16-,17+,18-,19-,20?,21?/m1/s1

> <INCHI_KEY>
FSQYQQPZIHCQMQ-PNDTZLCJSA-N

> <FORMULA>
C21H34O8

> <MOLECULAR_WEIGHT>
414.4899

> <EXACT_MASS>
414.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.466275633335314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-1-{[(2R,3R,4S,5S,6R)-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>
-0.62

> <JCHEM_LOGP>
-0.16342394366666563

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.145550547956152

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204140358794524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423630734

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
104.00909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-1-{[(2R,3R,4S,5S,6R)-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>
2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one

$$$$