134279
  -OEChem-04232402452D

 55 57  0     1  0  0  0  0  0999 V2000
    4.2690   -1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    2.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0650    4.0094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0763    3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    4.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    4.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    3.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    4.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280    5.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 22  1  0  0  0  0
  8  3  1  1  0  0  0
  3 46  1  0  0  0  0
  9  4  1  6  0  0  0
  4 47  1  0  0  0  0
 10  5  1  6  0  0  0
  5 48  1  0  0  0  0
  6 21  1  0  0  0  0
  6 55  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 21  1  1  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  1  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0QAAAAAAAAGABAAAAGgAACAAADRSwmAMyCIAABgCIAqBSAAACAAAkAAAAiAEAAMgZMDKAFRCiYQAlwAEPiQfI6PyOwAACAAAQAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]indan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,5,7-trimethyl-6-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]ethyl]-2,3-dihydroinden-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2,5,7-trimethyl-6-[2-[(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]oxyethyl]-2,3-dihydroinden-1-one

> <PUBCHEM_IUPAC_NAME>
(2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-6-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-2,5,7-trimethyl-2,3-dihydroinden-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyethyl]indan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQYNGSPDPASNLN-BLAIOOKWSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
380.18350323

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O7

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.18350323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
11  21  5
13  25  5
15  16  8
15  24  8
16  18  8
17  18  8
17  23  8
12  2  5
23  24  8
8  3  5
9  4  6
10  5  6

$$$$
