69272114
  -OEChem-05132415172D

 54 54  0     1  0  0  0  0  0999 V2000
    6.3301    2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.3091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    3.3091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    3.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    3.3091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9641    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    0.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -2.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -2.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -2.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -2.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -3.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -4.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  2 37  1  0  0  0  0
 10  3  1  1  0  0  0
  3 38  1  0  0  0  0
 11  4  1  6  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 46  1  0  0  0  0
  6 18  2  0  0  0  0
  9  7  1  6  0  0  0
  7 18  1  0  0  0  0
  7 32  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 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  1  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69272114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHw8KcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-octyl-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-octyl-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-octyl-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-2-octyl-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-16(22)15(17-11(2)19)14(21)13(20)12(10-18)23-16/h12-15,18,20-22H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXVIBDRKYISUNT-IBEHDNSVSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
333.21513771

> <PUBCHEM_MOLECULAR_FORMULA>
C16H31NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
333.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC1(C(C(C(C(O1)CO)O)O)NC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.21513771

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  5
8  2  5
10  3  5
11  4  6
9  7  6

$$$$