3083017
  -OEChem-04232403112D

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    8.7331   -1.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019    3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -3.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697    5.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    4.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -1.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3671    0.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8671    1.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3739    2.1040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8671   -1.5380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4155    2.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4086    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7362    2.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0128    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774    4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2690   -4.0380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1055    3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1587    2.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4912    0.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -4.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    1.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -4.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2448    2.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 28  1  0  0  0  0
 39  2  1  1  0  0  0
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  3 38  1  0  0  0  0
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 29  5  1  6  0  0  0
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 10 39  1  0  0  0  0
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 18 22  1  0  0  0  0
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 19 28  1  0  0  0  0
 19 30  1  1  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 20 32  1  6  0  0  0
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 21 51  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 35  1  0  0  0  0
 28 62  1  0  0  0  0
 29 34  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 34 38  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 40  1  0  0  0  0
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 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 39 43  1  0  0  0  0
 39 78  1  0  0  0  0
 40 44  2  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 47  1  0  0  0  0
 43 45  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 45 48  1  0  0  0  0
 45 84  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 85  1  0  0  0  0
 47 87  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 86  1  0  0  0  0
 49 91  1  0  0  0  0
 49 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAEgAAASAAAAA0YIAABIAAAADBgAAAGgAACAAAD1SwmAMyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgdNxYENQ6iWSCl4BEPKYPK7vzvgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetoxy-9-[3-furyl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-spiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[3-furanyl-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2'-spiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8,3'-oxirane]carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2&apos;<I>R</I>,5<I>a</I><I>R</I>,7<I>a</I><I>R</I>,9<I>S</I>,11<I>a</I><I>R</I>,11<I>b</I><I>R</I>)-1-acetyloxy-9-[furan-3-yl-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7<I>a</I>,9,11<I>b</I>-pentamethyl-3,7-dioxospiro[2,5<I>a</I>,6,10,11,11<I>a</I>-hexahydro-1<I>H</I>-naphtho[2,1-c]oxepine-8,3&apos;-oxirane]-2&apos;-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-methyl]-5,5,7a,9,11b-pentamethyl-3,7-bis(oxidanylidene)spiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetoxy-9-[3-furyl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-methyl]-3,7-diketo-5,5,7a,9,11b-pentamethyl-spiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8,3'-oxirane]-2'-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H46O15/c1-15(36)45-21-12-22(38)48-30(2,3)19-11-20(37)33(6)18(32(19,21)5)7-9-31(4,34(33)27(49-34)28(42)43)26(16-8-10-44-14-16)47-29-25(41)24(40)23(39)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,39-41H,7,9,11-13H2,1-6H3,(H,42,43)/t17-,18-,19+,21-,23-,24+,25-,26?,27+,29+,31+,32-,33+,34?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIVMXHQLQAIYEX-OJVPXVCRSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
694.28367076

> <PUBCHEM_MOLECULAR_FORMULA>
C34H46O15

> <PUBCHEM_MOLECULAR_WEIGHT>
694.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC(=O)OC(C2C1(C3CCC(C4(C3(C(=O)C2)C)C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@@](C4([C@@]3(C(=O)C2)C)[C@@H](O4)C(=O)O)(C)C(C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
232

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
694.28367076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
43  11  6
45  13  5
48  14  6
16  21  3
17  27  6
18  50  5
19  30  5
28  2  3
39  2  5
20  32  6
24  56  5
35  40  8
35  41  8
40  44  8
46  49  5
29  5  6
9  41  8
9  44  8

$$$$
