101593055
  -OEChem-12022207202D

 74 78  0     1  0  0  0  0  0999 V2000
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    8.6353   -2.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8428    2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6212    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    3.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9852    0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8352   -2.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0913    0.7231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5833   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    1.5949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.2733    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5312    2.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
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  6 67  1  0  0  0  0
  7 34  1  0  0  0  0
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  8 74  1  0  0  0  0
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 10 36  2  0  0  0  0
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 11 13  1  0  0  0  0
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 13 24  1  6  0  0  0
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 14 18  1  0  0  0  0
 14 39  1  6  0  0  0
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 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 29  1  6  0  0  0
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 32 64  1  0  0  0  0
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 33 68  1  0  0  0  0
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 36 38  1  0  0  0  0
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 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101593055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAASAAAAA0YIAABIAAAADRgAAAGgAACAAAD1SgmAIyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgNJxYENQ6CWSCl4BEKKYPK7vzvgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetoxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(3-furanyl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyloxy-3-[(1<I>R</I>,2<I>R</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)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0<SUP>1,14</SUP>.0<SUP>2,7</SUP>]pentadecan-6-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-bis(oxidanylidene)-5-(2-oxidanylpropan-2-yl)-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetoxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-3,13-diketo-2,6,10-trimethyl-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19?,21+,22-,25+,26-,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIKZPLSIAVHITA-BIYZDVJRSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
532.23084734

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36O10

> <PUBCHEM_MOLECULAR_WEIGHT>
532.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC(CC(=O)O)[C@@]1([C@H]2CC[C@]3([C@@H](OC(=O)[C@@H]4[C@@]3([C@@]2(C(=O)C[C@H]1C(C)(C)O)C)O4)C5=COC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.23084734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  5
12  22  5
13  24  6
14  39  6
15  40  6
16  27  5
19  45  6
20  29  6
25  30  3
29  33  8
29  34  8
33  37  8
7  34  8
7  37  8

$$$$
