441801
  -OEChem-04232403122D

 67 72  0     1  0  0  0  0  0999 V2000
    6.0271   -1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -2.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158   -3.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1526   -0.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    3.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -1.2326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0716   -0.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8037   -0.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0716    0.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9216   -2.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1777    0.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9377    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1777   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7137   -1.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7218   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    1.3120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6697   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8196   -2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6426    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -3.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4143    0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -0.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536   -1.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318   -2.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -1.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    0.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797   -0.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    0.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    2.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    2.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014    0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280   -1.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    1.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
 23  5  1  1  0  0  0
  5 63  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 64  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 32  2  0  0  0  0
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 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
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 12 24  1  6  0  0  0
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 15 23  1  0  0  0  0
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 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  0  0  0  0
 18 42  1  6  0  0  0
 19 22  1  0  0  0  0
 20 28  1  6  0  0  0
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 21 45  1  0  0  0  0
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 22 48  1  0  0  0  0
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 23 49  1  0  0  0  0
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 24 52  1  0  0  0  0
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 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
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 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 33 35  2  0  0  0  0
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 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAASAAAAA0aIEABIAAAADRgAAAGgAACAAAD1SgmAIyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgNNxYENQ6CWSCl4BEKKYPK7vzvgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(3-furyl)-4'-hydroxy-5-(1-hydroxy-1-methyl-ethyl)-2,10-dimethyl-spiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-tetrahydropyran]-2',3,13-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(3-furanyl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,4&apos;<I>S</I>,5<I>R</I>,6<I>R</I>,7<I>R</I>,10<I>S</I>,11<I>S</I>,14<I>S</I>)-11-(furan-3-yl)-4&apos;-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.0<SUP>1,14</SUP>.0<SUP>2,7</SUP>]pentadecane-6,5&apos;-oxane]-2&apos;,3,13-trione

> <PUBCHEM_IUPAC_NAME>
(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,10-dimethyl-4'-oxidanyl-5-(2-oxidanylpropan-2-yl)spiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(3-furyl)-4'-hydroxy-5-(1-hydroxy-1-methyl-ethyl)-2,10-dimethyl-spiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-tetrahydropyran]-2',3,13-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GNNAZOFNKOMONV-MSGMIQHVSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
488.20463259

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
488.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C14C(O4)C(=O)OC2C5=COC=C5)(C(=O)CC(C36COC(=O)CC6O)C(C)(C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.20463259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  1  5
11  21  5
12  24  6
13  36  6
14  37  6
15  25  5
18  42  6
20  28  6
28  33  8
28  34  8
33  35  8
23  5  5
8  34  8
8  35  8

$$$$
