10461942
  -OEChem-10092309242D

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    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6613   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3923   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2392   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  3  1  1  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10461942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAADBSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAEgZFAIAIQAiUAAFAAAPsYPAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>)-2,6,11,15-tetramethyl-16-oxo-16-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(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]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E,10E,12E,14E)-16-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,6,11,15-tetramethyl-16-oxidanylidene-hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E,10E,12E,14E)-16-keto-2,6,11,15-tetramethyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VULLCGFNYWDRHL-YJOFKXFJSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
652.27310607

> <PUBCHEM_MOLECULAR_FORMULA>
C32H44O14

> <PUBCHEM_MOLECULAR_WEIGHT>
652.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
233

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.27310607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <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>
25  10  6
15  24  6
22  26  5
20  3  5
16  4  5
17  5  6
18  6  6
19  7  5
21  8  6
23  9  5

$$$$
