162642222
  -OEChem-04282423122D

 80 83  0     1  0  0  0  0  0999 V2000
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    7.7331   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -3.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5886    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651    3.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5642    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5184    2.8697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3416    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5149    4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3539    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.7331   -2.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.6092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9652    4.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0919    3.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0133    1.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8720    1.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7890   -1.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26  1  1  1  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
 27  3  1  6  0  0  0
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 28  4  1  1  0  0  0
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 30  5  1  6  0  0  0
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 32  6  1  1  0  0  0
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 33  8  1  6  0  0  0
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 34  9  1  1  0  0  0
  9 79  1  0  0  0  0
 35 10  1  6  0  0  0
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 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162642222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAQAAAAAkSAAABAAAAADAAAAAGgAACAAADVSwgAMCCAAABgCAAgBAAAAAAAAgAAAACAAAAAgREAIAAAAiQAAFgAAPAAPA4PwOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[1-[(3R,5R,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]-1-methyl-ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[2-[(3R,5R,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[2-[(3<I>R</I>,5<I>R</I>,8<I>R</I>)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yloxy]-6-[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[2-[(3R,5R,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[2-[(3R,5R,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[1-[(3R,5R,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]-1-methyl-ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H44O10/c1-12-5-7-14(9-16-13(2)6-8-15(12)16)26(3,4)36-25-23(32)21(30)20(29)18(35-25)11-34-24-22(31)19(28)17(27)10-33-24/h12-14,17-25,27-32H,5-11H2,1-4H3/t12-,13-,14-,17-,18-,19+,20-,21+,22-,23-,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMWCOGXNTXNBEV-GOIGYIMQSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
516.29344760

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44O10

> <PUBCHEM_MOLECULAR_WEIGHT>
516.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC2=C1CCC2C)C(C)(C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H](CC2=C1CC[C@H]2C)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.29344760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
26  1  5
35  10  6
11  37  5
16  24  5
18  25  5
29  31  5
27  3  6
28  4  5
30  5  6
32  6  5
33  8  6
34  9  5

$$$$
