5459199
  -OEChem-07152021292D

 76 81  0     1  0  0  0  0  0999 V2000
    8.8873    4.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    3.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    5.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    2.0367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8812    1.1765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6893    3.6232    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5611    3.1332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3913    0.3048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8748    4.7118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9540    2.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3645    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3713    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8176    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.6068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.6068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -3.6068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312    1.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1020    2.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6615    3.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7751    3.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
 17  2  1  6  0  0  0
  2 61  1  0  0  0  0
  3 25  1  0  0  0  0
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  9 75  1  0  0  0  0
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 10 76  1  0  0  0  0
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 18 42  1  0  0  0  0
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 20 24  1  0  0  0  0
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 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
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 26 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5459199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAaIAAAA0aMECAAAAAADQAAAAGgAACAAAD1SwgAMCCAAABgAIAACQCAAAAAAAAAAAAAEAAAAREBIAAAAiQAAFAAAHAAHI6PyPgAAAAAAAAACAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4S,5R,10S,16S)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5R,10S,16S)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid [3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4<I>S</I>,5<I>R</I>,10<I>S</I>,16<I>S</I>)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.1<SUP>11,14</SUP>.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]heptadecane-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S,5R,10S,16S)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (4S,5R,10S,16S)-13-(hydroxymethyl)-5,9-dimethyl-16-oxidanyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5R,10S,16S)-16-hydroxy-5,9-dimethyl-13-methylol-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid (3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H40O10/c1-23-5-3-6-24(2,22(33)35-20-18(31)17(30)16(29)14(10-27)34-20)15(23)4-7-25-9-12-8-13(19(23)25)36-26(12,11-28)21(25)32/h12-21,27-32H,3-11H2,1-2H3/t12?,13?,14?,15-,16?,17?,18?,19-,20?,21-,23?,24+,25?,26?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHWKRKUTKZNNOI-HSQBGRSESA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
512.262147

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40O10

> <PUBCHEM_MOLECULAR_WEIGHT>
512.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC(C1CCC34C2C5CC(C3)C(C4O)(O5)CO)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(CCCC2([C@@H]1CCC34[C@H]2C5CC(C3)C([C@H]4O)(O5)CO)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.262147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  3
12  37  6
13  25  3
14  19  3
15  26  3
16  19  3
17  2  6
20  45  6
24  29  6
34  36  3
31  4  3
32  7  3
33  8  3
35  9  3

$$$$
