168006150
  -OEChem-04282423202D

 84 89  0     1  0  0  0  0  0999 V2000
   10.4869    2.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449    0.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2588    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647   -1.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924   -2.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    2.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9100    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7342    4.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6043    2.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751    0.7784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9761    0.3445    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8526    1.7533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4761    2.5352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2055    0.2050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8771    0.7784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0699   -0.6929    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2754   -0.8343    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    1.7533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4761    2.5352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2139   -1.2863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7520   -0.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0996    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7317    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0899    1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3424   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4798    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5119   -2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4547    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1951   -2.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2736   -3.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4363   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7740   -1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    3.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7884   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133   -1.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6588   -1.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6556   -3.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223   -4.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9704   -0.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
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 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
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 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
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 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
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 37 73  1  0  0  0  0
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 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
168006150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAEgAAASIAAAA0QAAABogSAACAAAAAGgAACAAADVSggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgZFBYAIQAiUAAF4AAPoYPK7PzOgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-(1-methylethenyl)-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1<I>E</I>,3<I>E</I>)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.0<SUP>1,11</SUP>.0<SUP>2,6</SUP>.0<SUP>8,10</SUP>.0<SUP>12,16</SUP>]nonadec-3-en-17-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-6,7-bis(oxidanyl)-5-oxidanylidene-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [6,7-dihydroxy-16-isopropenyl-5-keto-4,18-dimethyl-8-methylol-14-[(1E,3E)-nona-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+

> <PUBCHEM_IUPAC_INCHIKEY>
NHELFTYSELEEFD-LDHFCIDVSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
586.27779753

> <PUBCHEM_MOLECULAR_FORMULA>
C32H42O10

> <PUBCHEM_MOLECULAR_WEIGHT>
586.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C=C/C12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.27779753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

> <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>
13  1  3
11  13  3
12  17  3
14  23  3
16  24  3
17  25  3
18  27  3
22  29  3
15  3  3
21  5  3
19  6  3
20  7  3

$$$$
