155978823
  -OEChem-09062604232D

 77 80  0     1  0  0  0  0  0999 V2000
    6.0010   -1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462   -2.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7518    4.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.6112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3914    0.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8812    1.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.3004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8814    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090    3.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4402    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    3.7923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8936    4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408    3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.3004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.8004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.3004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.3004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5057    1.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -1.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9177    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    4.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8840    4.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    4.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2497    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0466    2.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30  1  1  1  0  0  0
  2 23  2  0  0  0  0
 27  3  1  1  0  0  0
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 31  6  1  6  0  0  0
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 32  7  1  1  0  0  0
  7 75  1  0  0  0  0
 34  8  1  6  0  0  0
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  9 77  1  0  0  0  0
 10 11  1  0  0  0  0
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 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155978823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
832

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqBSAAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPK6PyPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>a</I><I>S</I>,4<I>b</I><I>R</I>,7<I>S</I>,10<I>a</I><I>S</I>)-7-[(1<I>R</I>)-1,2-dihydroxyethyl]-1,4<I>a</I>,7-trimethyl-1-[[(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]-2,4,4<I>b</I>,5,6,9,10,10<I>a</I>-octahydrophenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-bis(oxidanyl)ethyl]-1-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O9/c1-24(19(30)12-28)7-6-16-14(8-24)4-5-18-25(2,9-15(29)10-26(16,18)3)13-34-23-22(33)21(32)20(31)17(11-27)35-23/h8,16-23,27-28,30-33H,4-7,9-13H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25+,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QYXBVSOUROVSDU-SHNINHJWSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
498.28288291

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42O9

> <PUBCHEM_MOLECULAR_WEIGHT>
498.6

> <PUBCHEM_SMILES>
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)C(CO)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.28288291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
30  1  5
10  20  5
11  36  6
12  37  6
13  26  6
21  28  6
27  3  5
33  35  5
31  6  6
32  7  5
34  8  6

$$$$
