71312900
  -OEChem-04232406512D

 40 40  0     1  0  0  0  0  0999 V2000
    5.4641    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    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
 10  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  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
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71312900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4R)-5-acetamido-4-acetoxy-6-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,4<I>R</I>)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-oxidanyl-oxan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4R)-5-acetamido-4-acetoxy-6-hydroxy-2-methylol-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO8/c1-5(15)13-9-11(20-7(3)17)10(19-6(2)16)8(4-14)21-12(9)18/h8-12,14,18H,4H2,1-3H3,(H,13,15)/t8?,9?,10-,11-,12?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCTNUTZHSLBEBB-AWKVMXQESA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
305.11106656

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
305.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1[C@H]([C@@H](C(OC1O)CO)OC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.11106656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  15  3
10  2  5
11  3  6
14  4  3
12  9  3

$$$$