191640
  -OEChem-04232402472D

 57 59  0     1  0  0  0  0  0999 V2000
    4.2690   -1.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    4.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0650    3.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0763    3.7241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650    4.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    4.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    4.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    4.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    5.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280    5.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    5.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 25  1  0  0  0  0
 10  3  1  1  0  0  0
  3 49  1  0  0  0  0
 11  4  1  6  0  0  0
  4 50  1  0  0  0  0
 12  5  1  6  0  0  0
  5 51  1  0  0  0  0
 16  6  1  1  0  0  0
  6 55  1  0  0  0  0
  7 21  2  0  0  0  0
  8 26  1  0  0  0  0
  8 56  1  0  0  0  0
  9 28  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 26  1  1  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  6  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
191640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0QAAAAAAAAGABAAAAGgAACAAADRSwmAMyCIAABgCIAqBSAAACAAAkAAAAiAEACMgZNjaAFRCicQAl4AEPmQfK6PyOwAACAAAQAACAAAQAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-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>S</I>,3<I>S</I>)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-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>
(2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-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>
(2S,3S)-7-(hydroxymethyl)-6-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-2,5-dimethyl-3-oxidanyl-2,3-dihydroinden-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-3-hydroxy-2,5-dimethyl-7-methylol-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/C20H28O9/c1-8-5-11-14(16(24)9(2)15(11)23)12(6-21)10(8)3-4-28-20-19(27)18(26)17(25)13(7-22)29-20/h5,9,13,15,17-23,25-27H,3-4,6-7H2,1-2H3/t9-,13+,15-,17+,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QUCQWGWEDCGWFJ-NLKQLHMRSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
412.17333247

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O9

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](C2=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)CO)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.17333247

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
13  26  5
15  27  6
17  18  8
17  24  8
18  19  8
19  20  8
14  2  5
20  23  8
23  24  8
10  3  5
11  4  6
12  5  6
16  6  5

$$$$
