393472
  -OEChem-04242420122D

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M  END
> <PUBCHEM_COMPOUND_CID>
393472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASIAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAEwAALIYPK6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)tetrahydrofuran-2-yl]hexyl]-2-methyl-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)-2-oxolanyl]hexyl]-2-methyl-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-[2-oxidanyl-6-[5-[1,4,5-tris(oxidanyl)undecyl]oxolan-2-yl]hexyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)tetrahydrofuran-2-yl]hexyl]-2-methyl-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTUPPWQYDNGORK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
470.32435380

> <PUBCHEM_MOLECULAR_FORMULA>
C26H46O7

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.32435380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
12  2  3
17  3  3
30  33  3
19  4  3
22  5  3
8  10  3
9  13  3

$$$$