10972946
  -OEChem-04282423552D

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    6.3301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10972946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACDzhgAYCCALABAAIAAGQGAAAAAAAAAAAAIAIAAADAAIAgAAHAAAHFgCSAAHQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,4R)-2-acetamido-3,4-diacetoxy-octadecyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>S</I>,4<I>R</I>)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxy-octadecyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2S,3S,4R)-2-acetamido-3,4-diacetoxy-octadecyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h24-26H,6-19H2,1-5H3,(H,27,28)/t24-,25+,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGTYQWGEVAMVKB-NXCFDTQHSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
485.33525284

> <PUBCHEM_MOLECULAR_FORMULA>
C26H47NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
485.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(C(COC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.33525284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9  1  6
10  2  6
14  8  6

$$$$
