6440613
  -OEChem-09042503372D

 79 82  0     1  0  0  0  0  0999 V2000
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    3.7817   -3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -3.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    3.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -4.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    4.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.8368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5301   -2.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6641   -0.8368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7702   -0.3021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7702   -2.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5301   -0.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8641   -0.8160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    1.4298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3002    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -3.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643   -0.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1063    1.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9403   -5.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8401    3.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  1  0  0  0
  1 19  1  0  0  0  0
 15  2  1  1  0  0  0
  2 28  1  0  0  0  0
 16  3  1  6  0  0  0
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 26  5  1  1  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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 12 19  1  0  0  0  0
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 13 16  1  0  0  0  0
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 14 23  1  0  0  0  0
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 17 25  1  1  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
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 23 55  1  0  0  0  0
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 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
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 27 33  2  0  0  0  0
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 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 36  1  0  0  0  0
 33 69  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 39  1  0  0  0  0
 38 76  1  0  0  0  0
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 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAQAAAAAwYAAAAAAAAADAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgAFAIAIQACUAAFgAAIMYPA4PwPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetoxy-4a-(acetoxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-2-butenoic acid [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-1-spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,4<I>R</I>,4<I>a</I><I>R</I>,5<I>S</I>,7<I>R</I>,8<I>S</I>,8<I>a</I><I>R</I>)-5-acetyloxy-4<I>a</I>-(acetyloxymethyl)-8-[(2<I>S</I>)-2-hydroxy-2-(5-oxo-2<I>H</I>-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8<I>a</I>-hexahydro-1<I>H</I>-naphthalene-4,2&apos;-oxirane]-1-yl] (<I>E</I>)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-oxidanyl-2-(5-oxidanylidene-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methylbut-2-enoic acid [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetoxy-4a-(acetoxymethyl)-8-[(2S)-2-hydroxy-2-(5-keto-2H-furan-3-yl)ethyl]-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HZPBAEMQRBYDPW-CJARLIFWSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
548.26214747

> <PUBCHEM_MOLECULAR_FORMULA>
C29H40O10

> <PUBCHEM_MOLECULAR_WEIGHT>
548.6

> <PUBCHEM_SMILES>
C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.26214747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  1  5
11  22  5
13  40  6
14  24  5
17  25  5
15  2  5
16  3  6
26  5  5

$$$$
