70170923
  -OEChem-04262419202D

 78 78  0     1  0  0  0  0  0999 V2000
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    6.0010   -6.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4651    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4092    4.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  6  0  0  0
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 10  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70170923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHw8K8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H47NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-24-21(25-19(2)27)23(29)22(28)20(18-26)31-24/h20-24,26,28-29H,3-18H2,1-2H3,(H,25,27)/t20-,21+,22-,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKLPLHUPPYUENY-HUUMMWPTSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
445.34033822

> <PUBCHEM_MOLECULAR_FORMULA>
C24H47NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
445.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCO[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>
445.34033822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$