5705531
  -OEChem-04292400102D

 49 52  0     1  0  0  0  0  0999 V2000
    9.7082    0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -0.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145    0.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3116    1.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7671    1.2335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7787    2.2335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7333    2.5315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.7092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1174    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527    0.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    3.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    2.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046    0.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -0.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    3.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    3.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    2.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    2.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611    3.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -0.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4808    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
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
 15  3  1  6  0  0  0
  3 37  1  0  0  0  0
 16  4  1  6  0  0  0
 20  4  1  1  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
 21  7  1  6  0  0  0
  7 46  1  0  0  0  0
 22  8  1  1  0  0  0
  8 47  1  0  0  0  0
 24  9  1  6  0  0  0
  9 48  1  0  0  0  0
 10 25  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  6  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5705531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAEgAAAYAAAAAkSJAAAAAAAEgAAAAAGgAACAAADVSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4PwOgAAAAAAAAAAAAAAAAAAAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)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-[[(1<I>S</I>,2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>,10<I>S</I>)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0<SUP>2,4</SUP>]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-5-oxidanyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-methylol-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYCXYIWXBJWWIL-PZYDOOQISA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
364.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
364.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  17  5
12  26  5
13  27  6
14  28  6
23  25  5
15  3  6
16  4  6
20  4  5
21  7  6
22  8  5
24  9  6

$$$$
