10373084
  -OEChem-05302104292D

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M  END
> <PUBCHEM_COMPOUND_CID>
10373084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
39

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgCIACFSEAAAAAAgAAAICIEIAAgTFBIAgQAnUAAFlgCfEAPY6IyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E,1S,2R)-2-hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]docosanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E,2S,3R)-3-hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]octadec-4-en-2-yl]docosanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>,2<I>S</I>,3<I>R</I>)-3-hydroxy-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]docosanamide

> <PUBCHEM_IUPAC_NAME>
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]docosanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]docosanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E,1S,2R)-2-hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]behenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIGARKIIFOHVPF-CNUVFPMCSA-N

> <PUBCHEM_XLOGP3_AA>
14.5

> <PUBCHEM_EXACT_MASS>
783.65881880

> <PUBCHEM_MOLECULAR_FORMULA>
C46H89NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
784.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
783.65881880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  5
14  2  5
10  3  5
11  4  6
12  5  6
18  7  5
17  9  5

$$$$
