4327536
 OpenBabel05082101102D

125126  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID>
4327536

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
986

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiAAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[[3,4,5-tris(2-hydroxypropoxy)-6-[[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)-3-oxanyl]oxy]-2-oxanyl]methoxy]-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]propan-2-ol

>  <PUBCHEM_IUPAC_NAME>
1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[3,4,5-tris(2-oxidanylpropoxy)-6-[4,5,6-tris(2-oxidanylpropoxy)-2-(2-oxidanylpropoxymethyl)oxan-3-yl]oxy-oxan-2-yl]methoxy]propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DFJVHKAPIXJTSC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3

>  <PUBCHEM_EXACT_MASS>
806.45113

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H70O19

>  <PUBCHEM_MOLECULAR_WEIGHT>
806.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O

>  <PUBCHEM_CACTVS_TPSA>
263

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
806.45113

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
55

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
18

>  <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>
20  1  3
24  1  3
38  12  3
39  13  3
40  14  3
41  15  3
42  16  3
45  17  3
48  18  3
51  19  3
26  30  3
28  31  3
21  4  3
22  5  3
23  6  3
25  7  3
27  8  3
29  9  3

$$$$
