71307573
  -OEChem-09272320532D

 59 61  0     1  0  0  0  0  0999 V2000
    6.3301    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -3.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -3.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    3.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5775   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6875   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -0.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    0.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    1.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    0.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505   -2.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -1.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -2.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -4.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -5.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -5.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4272    1.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    4.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  9  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 25  2  0  0  0  0
  7 31  1  0  0  0  0
  7 59  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  1  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  6  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71307573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
913

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkAAAABIgAAACAAAAAGgAACAAAD0SAgAICCAAABgCIAiDSCAAAAAAgAAAICAEAAEgIBBYAIQACUAAFoAAIsYOI7PzPgAAAAAAAAAAAAAAAAAAAAQAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-5-[(1S,7S,8S,9R)-7-acetoxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-penta-2,4-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-5-[(1S,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-5-[(1<I>S</I>,7<I>S</I>,8<I>S</I>,9<I>R</I>)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0<SUP>1,7</SUP>]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4E)-5-[(1S,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-5-[(1S,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxidanylidene-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-penta-2,4-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-5-[(1S,7S,8S,9R)-7-acetoxy-4-carbomethoxy-11-keto-9-methyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-penta-2,4-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VDGOFNMYZYBUDT-YCONPBHISA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
432.17841785

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28O8

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.17841785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  16  6
11  32  5
14  19  6
9  2  5

$$$$