70171726
  -OEChem-05042402192D

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    6.0010   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -7.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -6.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5991    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6738    5.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    6.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70171726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHw8K8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-26-23(27-21(2)29)25(31)24(30)22(20-28)33-26/h22-26,28,30-31H,3-20H2,1-2H3,(H,27,29)/t22-,23+,24-,25-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MEUSNGMLZAMARN-OAQXCZEZSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
473.37163835

> <PUBCHEM_MOLECULAR_FORMULA>
C26H51NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
473.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.37163835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  13  5
12  2  6
9  3  5
10  4  6
8  7  5

$$$$