NMPC 740-Cerebroside (127034832)
 OpenBabel01112403333D

125125  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
127034832

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
885

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAADDzxgAcCCALABgCIAiFSEAIAAAAgAAAICIFIAAgTFBIAgQAnUAAFlgCfEAPY6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetradeca-3,7-dienyl]octadecanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]pentadeca-4,8-dien-2-yl]octadecanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-hydroxy-<I>N</I>-[(2<I>S</I>,3<I>R</I>,4<I>E</I>,8<I>E</I>)-3-hydroxy-9-methyl-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]oxypentadeca-4,8-dien-2-yl]octadecanamide

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]octadecanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-[(2S,3R,4E,8E)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-9-methyl-3-oxidanyl-pentadeca-4,8-dien-2-yl]-2-oxidanyl-octadecanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetradeca-3,7-dienyl]stearamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-9-7-5-2/h24,26-27,32-38,40,42-47H,4-23,25,28-30H2,1-3H3,(H,41,48)/b27-24+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DNLCQLXPBPKXTD-UGYAIEHASA-N

>  <PUBCHEM_XLOGP3_AA>
9.7

>  <PUBCHEM_EXACT_MASS>
713.54418297

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H75NO9

>  <PUBCHEM_MOLECULAR_WEIGHT>
714.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCC)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC[C@H](C(=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/CC/C=C(\C)/CCCCCC)O)O

>  <PUBCHEM_CACTVS_TPSA>
169

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
713.54418297

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
50

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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>
18  10  5
14  16  5
15  2  5
11  3  5
12  4  6
13  5  6
19  7  5
29  8  5

$$$$
