Mrv0541 02241212502D          

 30 32  0  0  0  0            999 V2000
    2.3512    3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    4.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3933    4.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2593    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    2.7107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6482    5.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    5.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078    3.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    2.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4732    2.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7281    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    4.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    4.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    3.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    5.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    5.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    5.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
  2  9  1  1  0  0  0
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 10 14  1  0  0  0  0
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  4 19  1  0  0  0  0
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 22 23  2  0  0  0  0
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  8 28  1  6  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025945

> <DATABASE_NAME>
chemdb

> <SMILES>
CCO[C@@]12C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(\C)=C\C)[C@@H]3[C@@H](CC1CO)OC(=O)C3=C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O8/c1-6-12(3)19(25)29-16-9-21(5)17(24)10-22(30-21,27-7-2)14(11-23)8-15-18(16)13(4)20(26)28-15/h6,14-18,23-24H,4,7-11H2,1-3,5H3/b12-6+/t14?,15-,16-,17+,18+,21?,22?/m1/s1

> <INCHI_KEY>
CQMHDUOGTKOQML-COLTVXQJSA-N

> <FORMULA>
C22H32O8

> <MOLECULAR_WEIGHT>
424.4847

> <EXACT_MASS>
424.209718

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41181038525654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,8S,9R,11R,12S)-1-ethoxy-12-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradecan-9-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.3091233853333337

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.311674117679182

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.802913926877466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6687476422074523

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
107.0933

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,8S,9R,11R,12S)-1-ethoxy-12-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradecan-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Ethoxyniveusin A

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