102059881
  -OEChem-04232403132D

 67 72  0     1  0  0  0  0  0999 V2000
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    8.1221   -2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    1.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -4.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529   -0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    3.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3680    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    1.1648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2200   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0981    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0429   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3988    1.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
102059881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAASJAAAA0YIAABIAAAEjRgAAAGgAACAAAD1SgmAIyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgNNxYENQ6CWSCl4BEKKYPK7vzvgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1R,2R,4S,7S,8S,11R,16R)-7-(3-furyl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1R,2R,4S,7S,8S,11R,16R)-7-(3-furanyl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(1<I>R</I>,2<I>R</I>,4<I>S</I>,7<I>S</I>,8<I>S</I>,11<I>R</I>,16<I>R</I>)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0<SUP>2,4</SUP>.0<SUP>2,8</SUP>.0<SUP>12,16</SUP>]octadecan-12-yl]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(1R,2R,4S,7S,8S,11R,16R)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1R,2R,4S,7S,8S,11R,16R)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-bis(oxidanylidene)-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1R,2R,4S,7S,8S,11R,16R)-7-(3-furyl)-5,18-diketo-1,8,15,15-tetramethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxy-propionic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
SZSLZBYOLTYIOE-NQUDZKMVSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
488.20463259

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
488.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)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]6C3(COC6(C)C)C(CC(=O)O)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>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  24  5
12  36  6
13  26  6
14  22  3
15  37  6
16  38  6
20  28  6
28  32  8
28  33  8
32  35  8
25  5  3
7  33  8
7  35  8

$$$$
