PC-Compounds ::= {
{
id {
id cid 25241468
},
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,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 58,
value 2
},
{
aid 59,
value 2
},
{
aid 60,
value 2
},
{
aid 61,
value 2
},
{
aid 62,
value 2
},
{
aid 63,
value 2
},
{
aid 64,
value 2
},
{
aid 65,
value 2
},
{
aid 66,
value 2
},
{
aid 67,
value 2
},
{
aid 68,
value 2
},
{
aid 69,
value 2
},
{
aid 70,
value 2
},
{
aid 71,
value 2
},
{
aid 72,
value 2
},
{
aid 73,
value 2
},
{
aid 74,
value 2
},
{
aid 75,
value 2
},
{
aid 76,
value 2
},
{
aid 77,
value 2
},
{
aid 78,
value 2
},
{
aid 79,
value 2
},
{
aid 80,
value 2
},
{
aid 81,
value 2
},
{
aid 82,
value 2
},
{
aid 83,
value 2
},
{
aid 84,
value 2
},
{
aid 85,
value 2
},
{
aid 86,
value 2
},
{
aid 87,
value 2
},
{
aid 88,
value 2
},
{
aid 89,
value 2
},
{
aid 90,
value 2
},
{
aid 91,
value 2
},
{
aid 92,
value 2
},
{
aid 93,
value 2
},
{
aid 94,
value 2
},
{
aid 95,
value 2
},
{
aid 96,
value 2
},
{
aid 97,
value 2
},
{
aid 98,
value 2
},
{
aid 99,
value 2
},
{
aid 100,
value 2
},
{
aid 101,
value 2
},
{
aid 102,
value 2
},
{
aid 103,
value 2
},
{
aid 104,
value 2
},
{
aid 105,
value 2
},
{
aid 106,
value 2
},
{
aid 107,
value 2
},
{
aid 108,
value 2
},
{
aid 109,
value 2
},
{
aid 110,
value 2
},
{
aid 111,
value 2
},
{
aid 112,
value 2
},
{
aid 113,
value 2
},
{
aid 114,
value 2
},
{
aid 115,
value 2
},
{
aid 116,
value 2
},
{
aid 117,
value 2
},
{
aid 118,
value 2
},
{
aid 119,
value 2
},
{
aid 120,
value 2
},
{
aid 121,
value 2
},
{
aid 122,
value 2
},
{
aid 123,
value 2
},
{
aid 124,
value 2
},
{
aid 125,
value 2
},
{
aid 126,
value 2
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
49,
50,
50,
50,
51,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57
},
aid2 {
14,
18,
16,
45,
19,
46,
18,
85,
33,
43,
27,
55,
24,
28,
114,
32,
42,
123,
43,
52,
30,
32,
35,
16,
19,
58,
17,
18,
22,
59,
17,
60,
61,
62,
24,
20,
63,
21,
64,
65,
31,
41,
66,
67,
68,
69,
25,
26,
36,
70,
32,
27,
71,
72,
29,
73,
74,
28,
75,
29,
76,
77,
78,
34,
43,
79,
44,
80,
81,
37,
40,
82,
38,
83,
84,
39,
86,
87,
40,
88,
42,
48,
89,
39,
90,
91,
92,
93,
50,
94,
95,
96,
47,
97,
51,
53,
98,
99,
100,
103,
104,
105,
52,
101,
102,
106,
107,
108,
51,
52,
54,
109,
110,
111,
112,
113,
115,
116,
117,
56,
118,
119,
120,
121,
122,
57,
124,
125,
126
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 16,
bottom 19,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 17,
top 22,
bottom 18,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 14,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 15,
bottom 4,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 20,
bottom 14,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 41,
bottom 31,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 25,
top 26,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 28,
bottom 25,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 27,
bottom 29,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 13,
top 34,
bottom 43,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 40,
bottom 37,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 33,
top 42,
bottom 48,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 47,
bottom 37,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 51,
top 54,
bottom 52,
below 109,
parity counterclockwise,
type tetrahedral
},
planar {
left 36,
ltop 23,
lbottom 88,
right 40,
rtop 33,
rbottom 50,
parity any,
type planar
},
planar {
left 44,
ltop 31,
lbottom 53,
right 51,
rtop 113,
rbottom 49,
parity opposite,
type planar
}
},
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 {
{ 81005, 10, -4 },
{ 68736, 10, -4 },
{ 61097, 10, -4 },
{ 81005, 10, -4 },
{ 78003, 10, -4 },
{ 110593, 10, -4 },
{ 106232, 10, -4 },
{ 93862, 10, -4 },
{ 113779, 10, -4 },
{ 7317, 10, -3 },
{ 94325, 10, -4 },
{ 50025, 10, -4 },
{ 103984, 10, -4 },
{ 72345, 10, -4 },
{ 89783, 10, -4 },
{ 72228, 10, -4 },
{ 81005, 10, -4 },
{ 89666, 10, -4 },
{ 63685, 10, -4 },
{ 55025, 10, -4 },
{ 55025, 10, -4 },
{ 9485, 10, -3 },
{ 91274, 10, -4 },
{ 98326, 10, -4 },
{ 100933, 10, -4 },
{ 84203, 10, -4 },
{ 103521, 10, -4 },
{ 9645, 10, -3 },
{ 86791, 10, -4 },
{ 95324, 10, -4 },
{ 46364, 10, -4 },
{ 103984, 10, -4 },
{ 78003, 10, -4 },
{ 95324, 10, -4 },
{ 112644, 10, -4 },
{ 84203, 10, -4 },
{ 69343, 10, -4 },
{ 103984, 10, -4 },
{ 112644, 10, -4 },
{ 85074, 10, -4 },
{ 57613, 10, -4 },
{ 69343, 10, -4 },
{ 86664, 10, -4 },
{ 46364, 10, -4 },
{ 70396, 10, -4 },
{ 51438, 10, -4 },
{ 62272, 10, -4 },
{ 70215, 10, -4 },
{ 50025, 10, -4 },
{ 94734, 10, -4 },
{ 55025, 10, -4 },
{ 52613, 10, -4 },
{ 36364, 10, -4 },
{ 42091, 10, -4 },
{ 120252, 10, -4 },
{ 34158, 10, -4 },
{ 24919, 10, -4 },
{ 68138, 10, -4 },
{ 95897, 10, -4 },
{ 66835, 10, -4 },
{ 84105, 10, -4 },
{ 77905, 10, -4 },
{ 69861, 10, -4 },
{ 49036, 10, -4 },
{ 50641, 10, -4 },
{ 61013, 10, -4 },
{ 9963, 10, -3 },
{ 100195, 10, -4 },
{ 92774, 10, -4 },
{ 90402, 10, -4 },
{ 106922, 10, -4 },
{ 102538, 10, -4 },
{ 78214, 10, -4 },
{ 82598, 10, -4 },
{ 10951, 10, -3 },
{ 100834, 10, -4 },
{ 85186, 10, -4 },
{ 80802, 10, -4 },
{ 86824, 10, -4 },
{ 40376, 10, -4 },
{ 4476, 10, -3 },
{ 83622, 10, -4 },
{ 89498, 10, -4 },
{ 91337, 10, -4 },
{ 81005, 10, -4 },
{ 118844, 10, -4 },
{ 115744, 10, -4 },
{ 78584, 10, -4 },
{ 6496, 10, -3 },
{ 108734, 10, -4 },
{ 101864, 10, -4 },
{ 118844, 10, -4 },
{ 115744, 10, -4 },
{ 51624, 10, -4 },
{ 53229, 10, -4 },
{ 63602, 10, -4 },
{ 74572, 10, -4 },
{ 71426, 10, -4 },
{ 64283, 10, -4 },
{ 7651, 10, -3 },
{ 59172, 10, -4 },
{ 65372, 10, -4 },
{ 45449, 10, -4 },
{ 53042, 10, -4 },
{ 49833, 10, -4 },
{ 76392, 10, -4 },
{ 70756, 10, -4 },
{ 64596, 10, -4 },
{ 44297, 10, -4 },
{ 95274, 10, -4 },
{ 100722, 10, -4 },
{ 99118, 10, -4 },
{ 59409, 10, -4 },
{ 98246, 10, -4 },
{ 36364, 10, -4 },
{ 30164, 10, -4 },
{ 36364, 10, -4 },
{ 38317, 10, -4 },
{ 429, 10, -2 },
{ 126241, 10, -4 },
{ 121856, 10, -4 },
{ 118647, 10, -4 },
{ 71306, 10, -4 },
{ 34966, 10, -4 },
{ 2, 10, 0 },
{ 2411, 10, -3 }
},
y {
{ -304, 10, -2 },
{ -44928, 10, -4 },
{ -40059, 10, -4 },
{ -204, 10, -2 },
{ -6563, 10, -4 },
{ 4686, 10, -3 },
{ -36523, 10, -4 },
{ 56519, 10, -4 },
{ -23577, 10, -4 },
{ 27676, 10, -4 },
{ -1799, 10, -3 },
{ 32579, 10, -4 },
{ -11563, 10, -4 },
{ -254, 10, -2 },
{ -35557, 10, -4 },
{ -35557, 10, -4 },
{ -4067, 10, -3 },
{ -254, 10, -2 },
{ -304, 10, -2 },
{ -254, 10, -2 },
{ -154, 10, -2 },
{ -44179, 10, -4 },
{ 27541, 10, -4 },
{ -304, 10, -2 },
{ 30129, 10, -4 },
{ 34612, 10, -4 },
{ 39788, 10, -4 },
{ 4686, 10, -3 },
{ 44271, 10, -4 },
{ -6563, 10, -4 },
{ -104, 10, -2 },
{ -21563, 10, -4 },
{ 3437, 10, -4 },
{ 3437, 10, -4 },
{ -6563, 10, -4 },
{ 2047, 10, -3 },
{ 8437, 10, -4 },
{ 8437, 10, -4 },
{ 3437, 10, -4 },
{ 10508, 10, -4 },
{ -574, 10, -3 },
{ 18437, 10, -4 },
{ -11563, 10, -4 },
{ -4, 10, -2 },
{ -54789, 10, -4 },
{ -42647, 10, -4 },
{ 25508, 10, -4 },
{ -1525, 10, -4 },
{ 1326, 10, -3 },
{ 792, 10, -3 },
{ 46, 10, -2 },
{ 2292, 10, -3 },
{ -4, 10, -2 },
{ 19348, 10, -4 },
{ 44271, 10, -4 },
{ 25436, 10, -4 },
{ 21609, 10, -4 },
{ -18014, 10, -4 },
{ -36587, 10, -4 },
{ -38616, 10, -4 },
{ -4604, 10, -3 },
{ -4604, 10, -3 },
{ -29859, 10, -4 },
{ -23794, 10, -4 },
{ -29784, 10, -4 },
{ -17004, 10, -4 },
{ -48127, 10, -4 },
{ -41038, 10, -4 },
{ -50021, 10, -4 },
{ 17579, 10, -4 },
{ 28524, 10, -4 },
{ 2414, 10, -3 },
{ 36217, 10, -4 },
{ 28623, 10, -4 },
{ 38184, 10, -4 },
{ 51244, 10, -4 },
{ 5026, 10, -3 },
{ 45876, 10, -4 },
{ -6563, 10, -4 },
{ -12004, 10, -4 },
{ -16388, 10, -4 },
{ 817, 10, -4 },
{ 5557, 10, -4 },
{ -1311, 10, -4 },
{ -142, 10, -2 },
{ -6563, 10, -4 },
{ -11932, 10, -4 },
{ 2309, 10, -3 },
{ 12821, 10, -4 },
{ 12422, 10, -4 },
{ 14263, 10, -4 },
{ 3437, 10, -4 },
{ 8806, 10, -4 },
{ -7345, 10, -4 },
{ -1356, 10, -4 },
{ -7345, 10, -4 },
{ 15106, 10, -4 },
{ -60903, 10, -4 },
{ -55819, 10, -4 },
{ -53759, 10, -4 },
{ 30877, 10, -4 },
{ 30877, 10, -4 },
{ -44252, 10, -4 },
{ -48636, 10, -4 },
{ -36658, 10, -4 },
{ -984, 10, -4 },
{ -7701, 10, -4 },
{ 1097, 10, -4 },
{ 10888, 10, -4 },
{ 14096, 10, -4 },
{ 6315, 10, -4 },
{ 3536, 10, -4 },
{ 8984, 10, -4 },
{ 60903, 10, -4 },
{ -6599, 10, -4 },
{ -4, 10, -2 },
{ 58, 10, -2 },
{ 14429, 10, -4 },
{ 25495, 10, -4 },
{ 42667, 10, -4 },
{ 5026, 10, -3 },
{ 38282, 10, -4 },
{ 33589, 10, -4 },
{ 31582, 10, -4 },
{ 25383, 10, -4 },
{ 15462, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
crossed,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
14,
15,
16,
18,
19,
21,
23,
27,
28,
30,
33,
36,
37,
42,
49
},
aid2 {
58,
22,
2,
4,
3,
41,
36,
6,
8,
79,
40,
40,
48,
10,
54
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 148, 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 "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371F07E3C000000000000000000000000000000000000003C48
80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000
00080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-5,5,6,6,7,
7,8,8,9,12,13,14,15,15,17,18,20,20,21,22,22,23,24,25,26,26,27-heptacosadeuteri
o-12-[2-deuterio-2-[(1R,4R,5R)-1,2,2,3,3,4,5,6,6-nonadeuterio-4-deuteriooxy-5-
(trideuteriomethoxy)cyclohexyl]-1-(trideuteriomethyl)vinyl]-1,14-dideuteriooxy
-17-(1,1,2,3,3-pentadeuterioallyl)-23,25-bis(trideuteriomethoxy)-13,19,21,27-t
etrakis(trideuteriomethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en
e-2,3,10,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-5,5,6,6,7,
7,8,8,9,12,13,14,15,15,17,18,20,20,21,22,22,23,24,25,26,26,27-heptacosadeuteri
o-1,14-dideuteriooxy-17-(1,1,2,3,3-pentadeuterioprop-2-enyl)-12-[1,3,3,3-tetra
deuterio-1-[(1R,4R,5R)-1,2,2,3,3,4,5,6,6-nonadeuterio-4-deuteriooxy-5-(trideut
eriomethoxy)cyclohexyl]prop-1-en-2-yl]-23,25-bis(trideuteriomethoxy)-13,19,21,
27-tetrakis(trideuteriomethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-1
8-ene-2,3,10,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-5,5,
6,6,7,7,8,8,9,12,13,14,15,15,17,18,20,20,21,22,22,23,24,25,26,26,27-heptacosad
euterio-1,14-dideuteriooxy-17-(1,1,2,3,3-pentadeuterioprop-2-enyl)-12-[1,3,3,3
-tetradeuterio-1-[(1R,4R,5R)-1,2,2,3,3,4,5,6,6-nonadeuter
io-4-deuteriooxy-5-(trideuteriomethoxy)cyclohexyl]prop-1-en-2-yl]-23,25-bis(tr
ideuteriomethoxy)-13,19,21,27-tetrakis(trideuteriomethyl)-11,28-dioxa-4-azatri
cyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-5,5,6,6,7,
7,8,8,9,12,13,14,15,15,17,18,20,20,21,22,22,23,24,25,26,26,27-heptacosadeuteri
o-1,14-dideuteriooxy-17-(1,1,2,3,3-pentadeuterioprop-2-enyl)-12-[1,3,3,3-tetra
deuterio-1-[(1R,4R,5R)-1,2,2,3,3,4,5,6,6-nonadeuterio-4-deuteriooxy-5-(trideut
eriomethoxy)cyclohexyl]prop-1-en-2-yl]-23,25-bis(trideuteriomethoxy)-13,19,21,
27-tetrakis(trideuteriomethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-1
8-ene-2,3,10,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-5,5,6,6,7,
7,8,8,9,12,13,14,15,15,17,18,20,20,21,22,22,23,24,25,26,26,27-heptacosadeuteri
o-1,14-dideuteriooxy-17-(1,1,2,3,3-pentadeuterioprop-2-enyl)-12-[1,3,3,3-tetra
deuterio-1-[(1R,4R,5R)-1,2,2,3,3,4,5,6,6-nonadeuterio-4-deuteriooxy-5-(trideut
eriomethoxy)cyclohexyl]prop-1-en-2-yl]-23,25-bis(trideuteriomethoxy)-13,19,21,
27-tetrakis(trideuteriomethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-1
8-ene-2,3,10,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-5,5,6,6,7,
7,8,8,9,12,13,14,15,15,17,18,20,20,21,22,22,23,24,25,26,26,27-heptacosadeuteri
o-12-[2-deuterio-2-[(1R,4R,5R)-1,2,2,3,3,4,5,6,6-nonadeuterio-4-deuteriooxy-5-
(trideuteriomethoxy)cyclohexyl]-1-(trideuteriomethyl)vinyl]-1,14-dideuteriooxy
-17-(1,1,2,3,3-pentadeuterioallyl)-23,25-bis(trideuteriomethoxy)-13,19,21,27-t
etrakis(trideuteriomethyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en
e-2,3,10,16-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8
)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(2
9(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,
36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21?/t26-,28+,29+,30-,31+,3
2-,33+,34-,36+,37-,38-,39-,40+,44+/m0/s1/i1D2,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,
10D,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D,20D2,21D,22D2,23D2,24D2,26D,28
D,29D,30D,31D,32D,33D,34D,36D,37D,38D,39D,40D,46D,47D,52D"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJJXYPPXXYFBGM-QBOHUSECSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "872.91507211"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H69NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "873.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C
=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2H]/C/1=C(\C([C@](C([C@]([C@@]2([C@@](C([C@@]([C@@](O2)(C
(=O)C(=O)N3[C@](C(=O)O[C@@]([C@]([C@@](C(C(=O)[C@]1([2H])C([2H])([2H])C(=C([2H
])[2H])[2H])([2H])[2H])([2H])O[2H])([2H])C([2H])([2H])[2H])([2H])C(=C([2H])[C@
]4(C([C@@]([C@](C(C4([2H])[2H])([2H])[2H])([2H])O[2H])([2H])OC([2H])([2H])[2H]
)([2H])[2H])[2H])C([2H])([2H])[2H])(C(C(C(C3([2H])[2H])([2H])[2H])([2H])[2H])(
[2H])[2H])[2H])O[2H])([2H])C([2H])([2H])[2H])([2H])[2H])([2H])OC([2H])([2H])[2
H])[2H])([2H])OC([2H])([2H])[2H])([2H])[2H])([2H])C([2H])([2H])[2H])([2H])[2H]
)/C([2H])([2H])[2H]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 178, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "872.91507211"
}
},
count {
heavy-atom 57,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 1,
bond-chiral-undef 1,
isotope-atom 69,
covalent-unit 1,
tautomers -1
}
}
}