444913
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
444913

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
30

>  <PUBCHEM_CACTVS_HBOND_DONOR>
18

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,10<I>R</I>,11<I>S</I>,13<I>R</I>,15<I>R</I>,16<I>S</I>,18<I>R</I>,20<I>R</I>,21<I>S</I>,23<I>R</I>,25<I>R</I>,26<I>S</I>,28<I>R</I>,30<I>R</I>,31<I>R</I>,32<I>R</I>,33<I>R</I>,34<I>R</I>,35<I>R</I>,36<I>R</I>,37<I>R</I>,38<I>R</I>,39<I>R</I>,40<I>R</I>,41<I>R</I>,42<I>R</I>)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2<SUP>3,6</SUP>.2<SUP>8,11</SUP>.2<SUP>13,16</SUP>.2<SUP>18,21</SUP>.2<SUP>23,26</SUP>]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

>  <PUBCHEM_IUPAC_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexamethylol-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HFHDHCJBZVLPGP-RWMJIURBSA-N

>  <PUBCHEM_XLOGP3_AA>
-12.9

>  <PUBCHEM_EXACT_MASS>
972.316941

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H60O30

>  <PUBCHEM_MOLECULAR_WEIGHT>
972.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
475

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
972.316941

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
66

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
30

>  <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>
37  13  5
38  14  5
39  15  5
40  16  5
41  17  5
42  18  5
49  19  6
54  20  6
50  21  6
52  22  6
53  23  6
51  24  6
31  67  5
32  68  5
33  69  5
34  70  5
35  71  5
36  72  5
43  79  5
44  80  5
45  81  5
46  82  5
47  83  5
48  84  5
55  61  5
56  63  5
57  64  5
58  66  5
59  65  5
60  62  5

$$$$
