11686063
 OpenBabel05082101102D

 84 88  0  0  1  0  0  0  0  0999 V2000
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    7.4413    2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3072    1.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -2.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9053    0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
11686063

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
860

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

>  <PUBCHEM_CACTVS_HBOND_DONOR>
12

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,7<I>S</I>,10<I>R</I>,11<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>S</I>,17<I>R</I>,18<I>R</I>,20<I>S</I>,23<I>R</I>,24<I>S</I>,25<I>S</I>,26<I>R</I>,28<I>R</I>,30<I>R</I>)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.1<SUP>3,7</SUP>.1<SUP>10,14</SUP>.1<SUP>16,20</SUP>]triacontane-4,11,12,13,17,24,25,26,28,30-decol

>  <PUBCHEM_IUPAC_NAME>
(1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-dimethylol-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O20/c25-1-5-11(29)19-17(35)21(39-5)37-3-7-9(27)14(32)16(34)24(42-7)44-20-12(30)6(2-26)40-22(18(20)36)38-4-8-10(28)13(31)15(33)23(41-8)43-19/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NIFXVRWMHZPIFE-KCLHJWPFSA-N

>  <PUBCHEM_XLOGP3_AA>
-7.5

>  <PUBCHEM_EXACT_MASS>
648.211294

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H40O20

>  <PUBCHEM_MOLECULAR_WEIGHT>
648.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(C(O2)OC3C(C(OC(C3O)OCC4C(C(C(C(O4)OC5C(C(OC(C5O)O1)CO)O)O)O)O)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]([C@@H]5O)O1)CO)O)O)O)O)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
317

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.211294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

>  <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>
24  10  6
25  11  5
26  12  6
31  13  6
32  14  6
33  15  6
34  16  6
37  17  5
38  18  5
21  45  5
22  46  6
27  51  6
28  52  6
29  53  5
30  54  5
35  59  6
36  60  5
39  43  6
40  44  5
23  9  5

$$$$
