446378
  -OEChem-06282408382D

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    9.8349   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965   -1.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988   -3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -2.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1472   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3430   -2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6669    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7866    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
 14  2  1  1  0  0  0
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 18  4  1  6  0  0  0
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 20  5  1  1  0  0  0
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 21  6  1  6  0  0  0
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 41 84  1  0  0  0  0
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 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 46  1  0  0  0  0
 45 92  1  0  0  0  0
 45 93  1  0  0  0  0
 46 94  1  0  0  0  0
 46 95  1  0  0  0  0
 46 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgAACAAADVSggAICCAAABgCIAiDSCAIAAAAgAAAACAFAAEgBBBYAIQACUAAF4AALIYPK6PyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,3<I>a</I><I>R</I>,4<I>S</I>,6<I>S</I>,6<I>a</I><I>R</I>,7<I>S</I>,8<I>S</I>,9<I>b</I><I>S</I>)-6-acetyloxy-4-butanoyloxy-3,3<I>a</I>-dihydroxy-3,6,9-trimethyl-8-[(<I>Z</I>)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6<I>a</I>,7,8,9<I>b</I>-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

> <PUBCHEM_IUPAC_NAME>
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IXFPJGBNCFXKPI-FSIHEZPISA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
650.33022703

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50O12

> <PUBCHEM_MOLECULAR_WEIGHT>
650.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.33022703

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
13  47  5
15  48  6
14  2  5
16  3  5
18  4  6
20  5  5
21  6  6
22  7  6

$$$$
