PC-Compounds ::= {
{
id {
id cid 444913
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
52,
53,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66
},
aid2 {
31,
43,
32,
44,
33,
45,
34,
46,
35,
47,
36,
48,
43,
56,
44,
55,
45,
57,
46,
60,
47,
59,
48,
58,
37,
109,
38,
110,
39,
111,
40,
112,
41,
113,
42,
114,
49,
115,
54,
116,
50,
117,
52,
118,
53,
119,
51,
120,
61,
121,
63,
122,
62,
123,
64,
124,
66,
125,
65,
126,
37,
55,
67,
39,
60,
68,
38,
56,
69,
41,
58,
70,
40,
57,
71,
42,
59,
72,
54,
73,
49,
74,
52,
75,
50,
76,
51,
77,
53,
78,
49,
79,
54,
80,
50,
81,
52,
82,
53,
83,
51,
84,
85,
86,
87,
89,
88,
90,
61,
91,
63,
94,
64,
92,
66,
93,
65,
95,
62,
96,
97,
98,
99,
100,
107,
108,
101,
102,
103,
104,
105,
106
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 1,
top 37,
bottom 55,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 39,
bottom 60,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 3,
top 38,
bottom 56,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 41,
bottom 58,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 40,
bottom 57,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 42,
bottom 59,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 13,
top 31,
bottom 54,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 14,
top 33,
bottom 49,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 32,
bottom 52,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 16,
top 35,
bottom 50,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 17,
top 34,
bottom 51,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 18,
top 36,
bottom 53,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 1,
top 7,
bottom 49,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 2,
top 8,
bottom 54,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 3,
top 9,
bottom 50,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 4,
top 10,
bottom 52,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 5,
top 11,
bottom 53,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 6,
top 12,
bottom 51,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 43,
bottom 38,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 21,
top 45,
bottom 40,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 24,
top 48,
bottom 41,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 22,
top 46,
bottom 39,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 23,
top 47,
bottom 42,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 20,
top 44,
bottom 37,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 31,
bottom 61,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 33,
bottom 63,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 35,
bottom 64,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 12,
top 34,
bottom 66,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 11,
top 36,
bottom 65,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 10,
top 32,
bottom 62,
below 96,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 7001, 10, -3 },
{ 84991, 10, -4 },
{ 75099, 10, -4 },
{ 98312, 10, -4 },
{ 90034, 10, -4 },
{ 101972, 10, -4 },
{ 73671, 10, -4 },
{ 69157, 10, -4 },
{ 90751, 10, -4 },
{ 82331, 10, -4 },
{ 102051, 10, -4 },
{ 98352, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 146613, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 103312, 10, -4 },
{ 43989, 10, -4 },
{ 52649, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 119333, 10, -4 },
{ 127993, 10, -4 },
{ 6001, 10, -3 },
{ 827, 10, -2 },
{ 63302, 10, -4 },
{ 108681, 10, -4 },
{ 89152, 10, -4 },
{ 111972, 10, -4 },
{ 52649, 10, -4 },
{ 43989, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 127993, 10, -4 },
{ 119333, 10, -4 },
{ 63301, 10, -4 },
{ 90916, 10, -4 },
{ 108695, 10, -4 },
{ 111193, 10, -4 },
{ 827, 10, -2 },
{ 60676, 10, -4 },
{ 3732, 10, -3 },
{ 111972, 10, -4 },
{ 108681, 10, -4 },
{ 63301, 10, -4 },
{ 134662, 10, -4 },
{ 6001, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 126738, 10, -4 },
{ 122753, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 7538, 10, -3 },
{ 88091, 10, -4 },
{ 76176, 10, -4 },
{ 92486, 10, -4 },
{ 8717, 10, -3 },
{ 96146, 10, -4 },
{ 7904, 10, -3 },
{ 69822, 10, -4 },
{ 85802, 10, -4 },
{ 81255, 10, -4 },
{ 95858, 10, -4 },
{ 92996, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 126002, 10, -4 },
{ 111972, 10, -4 },
{ 151982, 10, -4 }
},
y {
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -5, 10, -1 },
{ -18572, 10, -4 },
{ 1234, 10, -3 },
{ -1134, 10, -3 },
{ 1613, 10, -3 },
{ 5, 10, -1 },
{ -1134, 10, -3 },
{ 9042, 10, -4 },
{ -15792, 10, -4 },
{ 1634, 10, -3 },
{ -3744, 10, -4 },
{ 11317, 10, -4 },
{ -5, 10, -1 },
{ -55, 10, -1 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ 55, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, 0 },
{ -1425, 10, -3 },
{ 2925, 10, -3 },
{ -435, 10, -2 },
{ 435, 10, -2 },
{ -2925, 10, -3 },
{ 1425, 10, -3 },
{ -112, 10, -2 },
{ -281, 10, -2 },
{ 169, 10, -2 },
{ -169, 10, -2 },
{ 27864, 10, -4 },
{ 112, 10, -2 },
{ -2925, 10, -3 },
{ 1425, 10, -3 },
{ -435, 10, -2 },
{ 435, 10, -2 },
{ -1425, 10, -3 },
{ 2925, 10, -3 },
{ -169, 10, -2 },
{ -29949, 10, -4 },
{ 16925, 10, -4 },
{ -11151, 10, -4 },
{ 281, 10, -2 },
{ 11164, 10, -4 },
{ -19, 10, -2 },
{ -412, 10, -2 },
{ 431, 10, -2 },
{ -431, 10, -2 },
{ 19, 10, -2 },
{ 412, 10, -2 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ -41077, 10, -4 },
{ -34174, 10, -4 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ -55826, 10, -4 },
{ -48923, 10, -4 },
{ -19, 10, -2 },
{ -23941, 10, -4 },
{ 6234, 10, -4 },
{ -9218, 10, -4 },
{ 10631, 10, -4 },
{ 288, 10, -3 },
{ -824, 10, -3 },
{ 15206, 10, -4 },
{ -12057, 10, -4 },
{ 10234, 10, -4 },
{ -4045, 10, -4 },
{ 8193, 10, -4 },
{ -81, 10, -2 },
{ -612, 10, -2 },
{ 531, 10, -2 },
{ -531, 10, -2 },
{ 612, 10, -2 },
{ 81, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
aid2 {
67,
68,
69,
70,
71,
72,
13,
14,
15,
16,
17,
18,
79,
80,
81,
82,
83,
84,
19,
21,
24,
22,
23,
20,
61,
63,
64,
66,
65,
62
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 125, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 30
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C3E000000000000000000000000000000000000002448
91224000000000000000001A00000800000814B080030008000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26
S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-he
xakis(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"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26
S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-he
xakis(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"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,5R,6S,8R,10R<
/I>,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[26.2.2.23,6.2
8,11.213,16.218,21.223,26]dotetracontan
e-31,32,33,34,35,36,37,38,39,40,41,42-dodecol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26
S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-he
xakis(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"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26
S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-he
xakis(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"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26
S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-he
xamethylol-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-dod
ecol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HFHDHCJBZVLPGP-RWMJIURBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -129, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "972.31694049"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H60O30"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "972.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C
5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 475, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "972.31694049"
}
},
count {
heavy-atom 66,
atom-chiral 30,
atom-chiral-def 30,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 3
}
}
}