PC-Compounds ::= {
{
id {
id cid 6442177
},
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,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
element {
o,
o,
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,
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,
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,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
43,
43,
43,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
59,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
66,
66,
67,
68,
68,
68
},
aid2 {
21,
30,
20,
36,
24,
33,
29,
31,
29,
116,
33,
37,
42,
46,
121,
44,
47,
57,
52,
138,
55,
68,
58,
27,
38,
44,
17,
18,
19,
69,
20,
70,
71,
22,
72,
73,
23,
74,
75,
21,
76,
22,
77,
78,
79,
24,
25,
80,
26,
81,
82,
83,
84,
37,
85,
86,
33,
34,
87,
29,
32,
45,
88,
42,
46,
89,
90,
35,
41,
91,
35,
92,
93,
39,
96,
97,
94,
95,
98,
99,
100,
43,
40,
101,
102,
40,
103,
104,
105,
106,
47,
107,
108,
44,
48,
49,
109,
110,
111,
112,
113,
114,
50,
115,
117,
118,
119,
51,
120,
53,
54,
52,
56,
55,
122,
123,
124,
125,
60,
126,
58,
127,
128,
129,
130,
131,
132,
133,
59,
61,
63,
134,
64,
135,
62,
136,
137,
65,
66,
139,
140,
141,
142,
67,
143,
67,
144,
145,
146,
147,
148,
149,
150,
151
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
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,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 18,
bottom 19,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 21,
bottom 17,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 20,
bottom 22,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 25,
bottom 24,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 26,
bottom 23,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 15,
top 34,
bottom 33,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 29,
top 32,
bottom 45,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 28,
bottom 5,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 35,
bottom 41,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 37,
top 49,
bottom 48,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 11,
top 41,
bottom 50,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 12,
top 55,
bottom 51,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 58,
bottom 52,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 58,
top 61,
bottom 63,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 61,
top 65,
bottom 66,
below 139,
parity clockwise,
type tetrahedral
},
planar {
left 49,
ltop 43,
lbottom 120,
right 51,
rtop 56,
rbottom 52,
parity opposite,
type planar
},
planar {
left 50,
ltop 47,
lbottom 53,
right 54,
rtop 126,
rbottom 60,
parity opposite,
type planar
},
planar {
left 60,
ltop 54,
lbottom 135,
right 64,
rtop 143,
rbottom 67,
parity opposite,
type planar
},
planar {
left 65,
ltop 62,
lbottom 144,
right 67,
rtop 148,
rbottom 64,
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,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
conformers {
{
x {
{ 82865, 10, -4 },
{ 101658, 10, -4 },
{ 90811, 10, -4 },
{ 135434, 10, -4 },
{ 116916, 10, -4 },
{ 102055, 10, -4 },
{ 62526, 10, -4 },
{ 130194, 10, -4 },
{ 62335, 10, -4 },
{ 108113, 10, -4 },
{ 116377, 10, -4 },
{ 231, 10, -2 },
{ 4941, 10, -3 },
{ 31511, 10, -4 },
{ 118113, 10, -4 },
{ 88075, 10, -4 },
{ 95734, 10, -4 },
{ 78678, 10, -4 },
{ 89811, 10, -4 },
{ 93998, 10, -4 },
{ 84602, 10, -4 },
{ 76941, 10, -4 },
{ 82151, 10, -4 },
{ 82151, 10, -4 },
{ 73491, 10, -4 },
{ 73491, 10, -4 },
{ 109453, 10, -4 },
{ 135512, 10, -4 },
{ 126774, 10, -4 },
{ 73468, 10, -4 },
{ 135434, 10, -4 },
{ 144329, 10, -4 },
{ 100793, 10, -4 },
{ 109453, 10, -4 },
{ 144289, 10, -4 },
{ 99922, 10, -4 },
{ 63831, 10, -4 },
{ 126774, 10, -4 },
{ 118113, 10, -4 },
{ 126774, 10, -4 },
{ 126774, 10, -4 },
{ 126774, 10, -4 },
{ 55171, 10, -4 },
{ 118113, 10, -4 },
{ 14188, 10, -3 },
{ 71732, 10, -4 },
{ 118113, 10, -4 },
{ 52583, 10, -4 },
{ 50171, 10, -4 },
{ 109453, 10, -4 },
{ 40171, 10, -4 },
{ 331, 10, -2 },
{ 109453, 10, -4 },
{ 100793, 10, -4 },
{ 40171, 10, -4 },
{ 36344, 10, -4 },
{ 10698, 10, -3 },
{ 40171, 10, -4 },
{ 48831, 10, -4 },
{ 92133, 10, -4 },
{ 57492, 10, -4 },
{ 66152, 10, -4 },
{ 48831, 10, -4 },
{ 83472, 10, -4 },
{ 66152, 10, -4 },
{ 71152, 10, -4 },
{ 74812, 10, -4 },
{ 57343, 10, -4 },
{ 93901, 10, -4 },
{ 10156, 10, -3 },
{ 98834, 10, -4 },
{ 77601, 10, -4 },
{ 72478, 10, -4 },
{ 95637, 10, -4 },
{ 92911, 10, -4 },
{ 99824, 10, -4 },
{ 89351, 10, -4 },
{ 71115, 10, -4 },
{ 73841, 10, -4 },
{ 76782, 10, -4 },
{ 89512, 10, -4 },
{ 70391, 10, -4 },
{ 68121, 10, -4 },
{ 76591, 10, -4 },
{ 77875, 10, -4 },
{ 70391, 10, -4 },
{ 102092, 10, -4 },
{ 131481, 10, -4 },
{ 72392, 10, -4 },
{ 67268, 10, -4 },
{ 139641, 10, -4 },
{ 150433, 10, -4 },
{ 146442, 10, -4 },
{ 146357, 10, -4 },
{ 150402, 10, -4 },
{ 107333, 10, -4 },
{ 103347, 10, -4 },
{ 93816, 10, -4 },
{ 98845, 10, -4 },
{ 106028, 10, -4 },
{ 128894, 10, -4 },
{ 132879, 10, -4 },
{ 122099, 10, -4 },
{ 114128, 10, -4 },
{ 132879, 10, -4 },
{ 128894, 10, -4 },
{ 122788, 10, -4 },
{ 130759, 10, -4 },
{ 6009, 10, -3 },
{ 14666, 10, -3 },
{ 145829, 10, -4 },
{ 1371, 10, -2 },
{ 72809, 10, -4 },
{ 77932, 10, -4 },
{ 123192, 10, -4 },
{ 112144, 10, -4 },
{ 58572, 10, -4 },
{ 50978, 10, -4 },
{ 46594, 10, -4 },
{ 53271, 10, -4 },
{ 61258, 10, -4 },
{ 30727, 10, -4 },
{ 103253, 10, -4 },
{ 109453, 10, -4 },
{ 115653, 10, -4 },
{ 101869, 10, -4 },
{ 45326, 10, -4 },
{ 42072, 10, -4 },
{ 33972, 10, -4 },
{ 30616, 10, -4 },
{ 1091, 10, -2 },
{ 101154, 10, -4 },
{ 104859, 10, -4 },
{ 43462, 10, -4 },
{ 92133, 10, -4 },
{ 61477, 10, -4 },
{ 53506, 10, -4 },
{ 2, 10, 0 },
{ 72141, 10, -4 },
{ 42631, 10, -4 },
{ 48831, 10, -4 },
{ 55031, 10, -4 },
{ 83472, 10, -4 },
{ 60782, 10, -4 },
{ 76521, 10, -4 },
{ 74252, 10, -4 },
{ 65782, 10, -4 },
{ 74812, 10, -4 },
{ 53569, 10, -4 },
{ 62262, 10, -4 },
{ 61118, 10, -4 }
},
y {
{ -26318, 10, -4 },
{ -19477, 10, -4 },
{ 34502, 10, -4 },
{ -888, 10, -4 },
{ 5792, 10, -4 },
{ 19192, 10, -4 },
{ 22, 10, -1 },
{ 23509, 10, -4 },
{ -43006, 10, -4 },
{ 19112, 10, -4 },
{ -104, 10, -3 },
{ 21183, 10, -4 },
{ 17939, 10, -4 },
{ -888, 10, -4 },
{ 29112, 10, -4 },
{ 3227, 10, -4 },
{ -3201, 10, -4 },
{ -194, 10, -4 },
{ 13075, 10, -4 },
{ -13049, 10, -4 },
{ -1647, 10, -3 },
{ -10042, 10, -4 },
{ 19502, 10, -4 },
{ 29502, 10, -4 },
{ 14502, 10, -4 },
{ 34502, 10, -4 },
{ 34112, 10, -4 },
{ 9292, 10, -4 },
{ 4112, 10, -4 },
{ -29738, 10, -4 },
{ -10888, 10, -4 },
{ 4247, 10, -4 },
{ 29112, 10, -4 },
{ 44112, 10, -4 },
{ -5911, 10, -4 },
{ -29325, 10, -4 },
{ 31914, 10, -4 },
{ 34112, 10, -4 },
{ 49112, 10, -4 },
{ 44112, 10, -4 },
{ -15888, 10, -4 },
{ 14112, 10, -4 },
{ 36914, 10, -4 },
{ 19112, 10, -4 },
{ 17002, 10, -4 },
{ -39586, 10, -4 },
{ -10888, 10, -4 },
{ 46574, 10, -4 },
{ 28254, 10, -4 },
{ -15888, 10, -4 },
{ 28254, 10, -4 },
{ 21183, 10, -4 },
{ -25888, 10, -4 },
{ -10888, 10, -4 },
{ 14112, 10, -4 },
{ 37493, 10, -4 },
{ 238, 10, -3 },
{ 4112, 10, -4 },
{ -888, 10, -4 },
{ -15888, 10, -4 },
{ 4112, 10, -4 },
{ -888, 10, -4 },
{ -10888, 10, -4 },
{ -10888, 10, -4 },
{ -10888, 10, -4 },
{ 7772, 10, -4 },
{ -15888, 10, -4 },
{ 11851, 10, -4 },
{ 5347, 10, -4 },
{ -5322, 10, -4 },
{ 2168, 10, -4 },
{ 5912, 10, -4 },
{ -194, 10, -4 },
{ 10954, 10, -4 },
{ 18444, 10, -4 },
{ -10929, 10, -4 },
{ -20455, 10, -4 },
{ -7921, 10, -4 },
{ -15411, 10, -4 },
{ 22602, 10, -4 },
{ 25253, 10, -4 },
{ 19872, 10, -4 },
{ 11402, 10, -4 },
{ 9133, 10, -4 },
{ 38887, 10, -4 },
{ 39872, 10, -4 },
{ 38362, 10, -4 },
{ 14003, 10, -4 },
{ -23632, 10, -4 },
{ -29738, 10, -4 },
{ -18274, 10, -4 },
{ 3163, 10, -4 },
{ 10076, 10, -4 },
{ -11756, 10, -4 },
{ -4874, 10, -4 },
{ 49938, 10, -4 },
{ 43035, 10, -4 },
{ -28249, 10, -4 },
{ -35431, 10, -4 },
{ -30402, 10, -4 },
{ 28286, 10, -4 },
{ 35189, 10, -4 },
{ 53861, 10, -4 },
{ 53861, 10, -4 },
{ 43035, 10, -4 },
{ 49938, 10, -4 },
{ -20638, 10, -4 },
{ -20638, 10, -4 },
{ 40689, 10, -4 },
{ 13054, 10, -4 },
{ 21782, 10, -4 },
{ 20951, 10, -4 },
{ -45692, 10, -4 },
{ -39586, 10, -4 },
{ -7332, 10, -4 },
{ 9749, 10, -4 },
{ 48178, 10, -4 },
{ 52562, 10, -4 },
{ 44969, 10, -4 },
{ 22885, 10, -4 },
{ -49112, 10, -4 },
{ 15455, 10, -4 },
{ -25888, 10, -4 },
{ -32088, 10, -4 },
{ -25888, 10, -4 },
{ -4782, 10, -4 },
{ 10667, 10, -4 },
{ 39866, 10, -4 },
{ 43221, 10, -4 },
{ 3512, 10, -3 },
{ 8206, 10, -4 },
{ 4501, 10, -4 },
{ -3446, 10, -4 },
{ -3988, 10, -4 },
{ -22088, 10, -4 },
{ 8861, 10, -4 },
{ 8861, 10, -4 },
{ 26552, 10, -4 },
{ -2493, 10, -4 },
{ -10888, 10, -4 },
{ -17088, 10, -4 },
{ -10888, 10, -4 },
{ -4688, 10, -4 },
{ -13988, 10, -4 },
{ 4672, 10, -4 },
{ 13142, 10, -4 },
{ 10872, 10, -4 },
{ -22088, 10, -4 },
{ 6932, 10, -4 },
{ 8077, 10, -4 },
{ 1677, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
16,
20,
21,
23,
24,
27,
28,
29,
31,
43,
47,
52,
55,
59,
62
},
aid2 {
19,
2,
1,
25,
81,
87,
45,
5,
91,
48,
11,
12,
13,
63,
66
}
}
}
}
}
},
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 { 181, 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 14
},
{
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 3
},
{
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 9
},
{
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 '00000371F07E3C000000000000000000000000000000000000003C48
80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000
00080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000
008000000000000000'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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxy-cyclohex
yl]-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4
-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
ne"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexy
l]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat
ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30
S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3
R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-di
methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,
9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexy
l]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat
ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-y
l]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa
-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pen
tone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxy-cyclohex
yl]-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4
-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-4
0-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-
39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(
57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26
,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,
43-,44+,45+,46-,48-,49+,53-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKVAMNSJSFKALM-GKUWKFKPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 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 "957.58135632"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H83NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "958.2"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 6442177"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC"
},
{
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]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C
@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[
C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC"
},
{
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 { 205, 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 "957.58135632"
}
},
count {
heavy-atom 68,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}