46908928
  -OEChem-05042406492D

 57 59  0     1  0  0  0  0  0999 V2000
    6.9099    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    3.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5080    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5080    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    9.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    3.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6420    2.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6420    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7760    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9099    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9669    3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    4.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    4.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    6.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    5.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    6.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    6.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    4.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    5.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    3.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    6.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5080    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    5.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    3.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    3.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    6.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    4.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    7.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    5.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    7.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    7.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    7.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    6.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   10.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   10.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  9  3  1  6  0  0  0
  3 39  1  0  0  0  0
 10  4  1  1  0  0  0
  4 41  1  0  0  0  0
 11  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 16  1  0  0  0  0
  6 46  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  1  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46908928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEgBQAAAGgAACAAADBSgmAIyCIAABgCAAiBCAAACAAAgAAAIiAAACIgZNiKAMRiicAAlwAEPqAfA4PwOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-isobenzofuran-3,2'-tetrahydropyran]-3',4',5'-triol;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-isobenzofuran-3,2'-oxane]-3',4',5'-triol;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,3&apos;<I>R</I>,4&apos;<I>S</I>,5&apos;<I>S</I>,6&apos;<I>R</I>)-5-[(4-ethylphenyl)methyl]-6&apos;-(hydroxymethyl)spiro[1<I>H</I>-2-benzofuran-3,2&apos;-oxane]-3&apos;,4&apos;,5&apos;-triol;hydrate

> <PUBCHEM_IUPAC_NAME>
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3'R,4'S,5'S,6'R)-6-(4-ethylbenzyl)-6'-methylol-spiro[phthalan-1,2'-tetrahydropyran]-3',4',5'-triol;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXOCGDDVNPDRIW-NHFZGCSJSA-N

> <PUBCHEM_EXACT_MASS>
404.18350323

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O7

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2.O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.18350323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
12  16  5
13  14  8
13  17  8
14  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
9  3  6
10  4  5
11  5  6

$$$$