444041
 OpenBabel05082101102D

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 73118  1  0  0  0  0
 74119  1  0  0  0  0
 74120  1  0  0  0  0
 75121  1  0  0  0  0
 75122  1  0  0  0  0
 76123  1  0  0  0  0
 76124  1  0  0  0  0
 77125  1  0  0  0  0
 77126  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444041

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1480

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
35

>  <PUBCHEM_CACTVS_HBOND_DONOR>
21

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <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,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

>  <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>S</I>,33<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>,43<I>R</I>,44<I>R</I>,45<I>R</I>,46<I>R</I>,47<I>R</I>,48<I>R</I>,49<I>R</I>)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2<SUP>3,6</SUP>.2<SUP>8,11</SUP>.2<SUP>13,16</SUP>.2<SUP>18,21</SUP>.2<SUP>23,26</SUP>.2<SUP>28,31</SUP>]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

>  <PUBCHEM_IUPAC_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptamethylol-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WHGYBXFWUBPSRW-FOUAGVGXSA-N

>  <PUBCHEM_XLOGP3_AA>
-15

>  <PUBCHEM_EXACT_MASS>
1134.369764

>  <PUBCHEM_MOLECULAR_FORMULA>
C42H70O35

>  <PUBCHEM_MOLECULAR_WEIGHT>
1135

>  <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(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)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]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
554

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1134.369764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
77

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
35

>  <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>
43  15  5
44  16  5
45  17  5
46  18  6
47  19  6
48  20  6
49  21  6
55  22  6
57  23  6
59  24  6
60  25  5
61  26  5
62  27  5
63  28  5
36  78  5
37  79  5
38  80  5
39  81  6
40  82  6
41  83  6
42  84  6
50  92  5
51  93  5
52  94  5
53  95  6
54  96  6
56  98  6
58  100  6
64  71  5
65  72  5
66  73  5
67  74  6
68  75  6
69  76  6
70  77  6

$$$$
