PC-Compounds ::= {
{
id {
id cid 44246698
},
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,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
50,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
59,
59,
59,
60,
60,
61,
61,
61,
62,
63,
63,
63,
64,
64,
65,
65,
65,
66,
66,
68,
68,
68,
69,
69,
70,
70,
72,
72,
72,
73,
73,
73,
75,
75,
76,
76,
77,
77,
78,
78,
78,
80,
80,
80,
82,
82,
84,
84,
84,
85,
85,
85
},
aid2 {
31,
102,
34,
111,
38,
39,
48,
49,
50,
147,
57,
58,
62,
67,
71,
79,
85,
74,
81,
83,
30,
39,
99,
40,
48,
115,
38,
52,
116,
41,
58,
117,
47,
49,
118,
44,
62,
134,
57,
59,
65,
66,
71,
78,
67,
77,
156,
68,
81,
159,
74,
165,
166,
83,
174,
175,
30,
31,
86,
87,
34,
88,
32,
89,
33,
90,
91,
35,
92,
93,
38,
94,
36,
95,
96,
37,
97,
98,
45,
100,
101,
44,
42,
49,
103,
43,
48,
104,
46,
105,
106,
53,
54,
107,
55,
108,
56,
109,
110,
51,
112,
113,
50,
57,
114,
61,
119,
60,
120,
121,
58,
64,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
63,
67,
135,
69,
70,
136,
137,
138,
66,
74,
139,
140,
72,
141,
142,
143,
144,
145,
146,
71,
73,
148,
75,
149,
76,
150,
151,
152,
153,
80,
154,
155,
79,
157,
79,
158,
81,
82,
160,
161,
162,
83,
163,
164,
84,
167,
168,
169,
170,
171,
172,
173
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 17,
top 34,
bottom 29,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 32,
bottom 29,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 38,
bottom 30,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 18,
top 42,
bottom 49,
below 103,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 20,
top 43,
bottom 48,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 22,
top 55,
bottom 39,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 21,
top 50,
bottom 57,
below 114,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 47,
bottom 61,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 23,
top 63,
bottom 67,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 26,
top 73,
bottom 71,
below 148,
parity counterclockwise,
type tetrahedral
},
planar {
left 52,
ltop 19,
lbottom 58,
right 64,
rtop 141,
rbottom 72,
parity opposite,
type planar
},
planar {
left 77,
ltop 25,
lbottom 81,
right 82,
rtop 84,
rbottom 167,
parity same,
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,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175
},
conformers {
{
x {
{ 130064, 10, -4 },
{ 15149, 10, -3 },
{ 15785, 10, -3 },
{ 122289, 10, -4 },
{ 147569, 10, -4 },
{ 116462, 10, -4 },
{ 100015, 10, -4 },
{ 81067, 10, -4 },
{ 163238, 10, -4 },
{ 86711, 10, -4 },
{ 54072, 10, -4 },
{ 5751, 10, -3 },
{ 181528, 10, -4 },
{ 4482, 10, -3 },
{ 45154, 10, -4 },
{ 33194, 10, -4 },
{ 128485, 10, -4 },
{ 132734, 10, -4 },
{ 152345, 10, -4 },
{ 150846, 10, -4 },
{ 1045, 10, -2 },
{ 995, 10, -2 },
{ 76267, 10, -4 },
{ 72308, 10, -4 },
{ 58154, 10, -4 },
{ 56655, 10, -4 },
{ 48877, 10, -4 },
{ 25566, 10, -4 },
{ 143206, 10, -4 },
{ 136693, 10, -4 },
{ 139892, 10, -4 },
{ 146406, 10, -4 },
{ 143092, 10, -4 },
{ 143582, 10, -4 },
{ 149606, 10, -4 },
{ 146291, 10, -4 },
{ 152805, 10, -4 },
{ 148872, 10, -4 },
{ 119295, 10, -4 },
{ 12399, 10, -3 },
{ 146442, 10, -4 },
{ 127934, 10, -4 },
{ 154929, 10, -4 },
{ 1095, 10, -2 },
{ 149491, 10, -4 },
{ 137864, 10, -4 },
{ 94552, 10, -4 },
{ 140321, 10, -4 },
{ 114449, 10, -4 },
{ 92538, 10, -4 },
{ 141808, 10, -4 },
{ 153859, 10, -4 },
{ 163753, 10, -4 },
{ 154591, 10, -4 },
{ 110512, 10, -4 },
{ 156005, 10, -4 },
{ 8501, 10, -3 },
{ 153353, 10, -4 },
{ 68679, 10, -4 },
{ 151738, 10, -4 },
{ 83049, 10, -4 },
{ 89705, 10, -4 },
{ 61431, 10, -4 },
{ 163847, 10, -4 },
{ 70554, 10, -4 },
{ 80515, 10, -4 },
{ 62558, 10, -4 },
{ 60128, 10, -4 },
{ 157724, 10, -4 },
{ 155681, 10, -4 },
{ 65418, 10, -4 },
{ 169279, 10, -4 },
{ 5115, 10, -3 },
{ 51709, 10, -4 },
{ 167655, 10, -4 },
{ 165612, 10, -4 },
{ 55648, 10, -4 },
{ 65794, 10, -4 },
{ 171598, 10, -4 },
{ 42847, 10, -4 },
{ 55141, 10, -4 },
{ 45763, 10, -4 },
{ 33869, 10, -4 },
{ 42132, 10, -4 },
{ 185472, 10, -4 },
{ 147138, 10, -4 },
{ 14861, 10, -3 },
{ 135909, 10, -4 },
{ 135854, 10, -4 },
{ 150338, 10, -4 },
{ 15181, 10, -3 },
{ 13916, 10, -3 },
{ 137688, 10, -4 },
{ 144053, 10, -4 },
{ 153537, 10, -4 },
{ 155009, 10, -4 },
{ 14236, 10, -3 },
{ 140887, 10, -4 },
{ 131494, 10, -4 },
{ 156737, 10, -4 },
{ 158209, 10, -4 },
{ 12801, 10, -3 },
{ 129857, 10, -4 },
{ 152403, 10, -4 },
{ 121898, 10, -4 },
{ 128283, 10, -4 },
{ 149458, 10, -4 },
{ 105344, 10, -4 },
{ 145559, 10, -4 },
{ 144087, 10, -4 },
{ 157228, 10, -4 },
{ 1439, 10, -2 },
{ 137515, 10, -4 },
{ 98221, 10, -4 },
{ 136276, 10, -4 },
{ 158347, 10, -4 },
{ 15666, 10, -3 },
{ 1045, 10, -2 },
{ 98422, 10, -4 },
{ 135772, 10, -4 },
{ 142156, 10, -4 },
{ 16667, 10, -3 },
{ 169224, 10, -4 },
{ 160836, 10, -4 },
{ 148395, 10, -4 },
{ 154382, 10, -4 },
{ 160788, 10, -4 },
{ 11668, 10, -3 },
{ 111139, 10, -4 },
{ 104344, 10, -4 },
{ 160709, 10, -4 },
{ 160043, 10, -4 },
{ 1513, 10, -2 },
{ 98873, 10, -4 },
{ 68836, 10, -4 },
{ 81093, 10, -4 },
{ 77166, 10, -4 },
{ 85005, 10, -4 },
{ 60734, 10, -4 },
{ 58468, 10, -4 },
{ 166671, 10, -4 },
{ 65465, 10, -4 },
{ 67012, 10, -4 },
{ 75643, 10, -4 },
{ 80829, 10, -4 },
{ 83524, 10, -4 },
{ 98767, 10, -4 },
{ 54371, 10, -4 },
{ 155279, 10, -4 },
{ 15197, 10, -3 },
{ 164073, 10, -4 },
{ 172647, 10, -4 },
{ 174484, 10, -4 },
{ 54806, 10, -4 },
{ 46854, 10, -4 },
{ 5234, 10, -3 },
{ 171366, 10, -4 },
{ 168057, 10, -4 },
{ 50653, 10, -4 },
{ 70498, 10, -4 },
{ 61755, 10, -4 },
{ 6109, 10, -3 },
{ 39192, 10, -4 },
{ 47144, 10, -4 },
{ 42849, 10, -4 },
{ 53149, 10, -4 },
{ 41886, 10, -4 },
{ 36355, 10, -4 },
{ 39881, 10, -4 },
{ 47909, 10, -4 },
{ 179774, 10, -4 },
{ 187917, 10, -4 },
{ 191169, 10, -4 },
{ 2, 10, 0 },
{ 25985, 10, -4 }
},
y {
{ 39223, 10, -4 },
{ 19226, 10, -4 },
{ 9023, 10, -4 },
{ 39551, 10, -4 },
{ -58087, 10, -4 },
{ -75353, 10, -4 },
{ -81994, 10, -4 },
{ -71754, 10, -4 },
{ -26145, 10, -4 },
{ 39551, 10, -4 },
{ -48579, 10, -4 },
{ 19226, 10, -4 },
{ -86841, 10, -4 },
{ -53182, 10, -4 },
{ -14137, 10, -4 },
{ 17831, 10, -4 },
{ 26066, 10, -4 },
{ -57711, 10, -4 },
{ -4759, 10, -4 },
{ -34311, 10, -4 },
{ -66569, 10, -4 },
{ 32022, 10, -4 },
{ -57711, 10, -4 },
{ 20353, 10, -4 },
{ -34311, 10, -4 },
{ -4759, 10, -4 },
{ -7002, 10, -3 },
{ 228, 10, -3 },
{ 27941, 10, -4 },
{ 20353, 10, -4 },
{ 37376, 10, -4 },
{ 44963, 10, -4 },
{ 54398, 10, -4 },
{ 13105, 10, -4 },
{ 61986, 10, -4 },
{ 7142, 10, -3 },
{ 79008, 10, -4 },
{ 4619, 10, -4 },
{ 30009, 10, -4 },
{ -62564, 10, -4 },
{ -43289, 10, -4 },
{ -71754, 10, -4 },
{ -48579, 10, -4 },
{ 32022, 10, -4 },
{ 88443, 10, -4 },
{ -72933, 10, -4 },
{ -65558, 10, -4 },
{ -51197, 10, -4 },
{ -65558, 10, -4 },
{ -75353, 10, -4 },
{ -82123, 10, -4 },
{ -14643, 10, -4 },
{ -43874, 10, -4 },
{ -58573, 10, -4 },
{ 41971, 10, -4 },
{ 9603, 10, -3 },
{ -62564, 10, -4 },
{ -24631, 10, -4 },
{ -51197, 10, -4 },
{ -83302, 10, -4 },
{ -78507, 10, -4 },
{ 30009, 10, -4 },
{ -58087, 10, -4 },
{ -14137, 10, -4 },
{ -65918, 10, -4 },
{ 26066, 10, -4 },
{ -43289, 10, -4 },
{ 4619, 10, -4 },
{ -75292, 10, -4 },
{ -92492, 10, -4 },
{ 13105, 10, -4 },
{ -22533, 10, -4 },
{ 9023, 10, -4 },
{ -6043, 10, -3 },
{ -76472, 10, -4 },
{ -93671, 10, -4 },
{ -24631, 10, -4 },
{ 27941, 10, -4 },
{ -85661, 10, -4 },
{ 345, 10, -3 },
{ -14643, 10, -4 },
{ -26145, 10, -4 },
{ 7853, 10, -4 },
{ -35462, 10, -4 },
{ -9603, 10, -3 },
{ 23147, 10, -4 },
{ 3098, 10, -3 },
{ 26504, 10, -4 },
{ 32671, 10, -4 },
{ 40169, 10, -4 },
{ 48002, 10, -4 },
{ 59192, 10, -4 },
{ 51359, 10, -4 },
{ 19287, 10, -4 },
{ 57192, 10, -4 },
{ 65025, 10, -4 },
{ 76214, 10, -4 },
{ 68381, 10, -4 },
{ 31487, 10, -4 },
{ 74214, 10, -4 },
{ 82047, 10, -4 },
{ 45072, 10, -4 },
{ -64569, 10, -4 },
{ -41584, 10, -4 },
{ -73172, 10, -4 },
{ -77944, 10, -4 },
{ -51496, 10, -4 },
{ 36623, 10, -4 },
{ 93237, 10, -4 },
{ 85404, 10, -4 },
{ 16878, 10, -4 },
{ -71514, 10, -4 },
{ -66743, 10, -4 },
{ -70555, 10, -4 },
{ -628, 10, -2 },
{ -3205, 10, -4 },
{ -36465, 10, -4 },
{ -72769, 10, -4 },
{ -73397, 10, -4 },
{ -83541, 10, -4 },
{ -88313, 10, -4 },
{ -49345, 10, -4 },
{ -40958, 10, -4 },
{ -38403, 10, -4 },
{ -58364, 10, -4 },
{ -6477, 10, -3 },
{ -58783, 10, -4 },
{ 41344, 10, -4 },
{ 48139, 10, -4 },
{ 42598, 10, -4 },
{ 91992, 10, -4 },
{ 100735, 10, -4 },
{ 100069, 10, -4 },
{ 38191, 10, -4 },
{ -57395, 10, -4 },
{ -72624, 10, -4 },
{ -80463, 10, -4 },
{ -84391, 10, -4 },
{ -64248, 10, -4 },
{ -52641, 10, -4 },
{ -8617, 10, -4 },
{ -62377, 10, -4 },
{ -71007, 10, -4 },
{ -6946, 10, -3 },
{ 32258, 10, -4 },
{ 20645, 10, -4 },
{ -88067, 10, -4 },
{ 2319, 10, -4 },
{ -69595, 10, -4 },
{ -97458, 10, -4 },
{ -25901, 10, -4 },
{ -27738, 10, -4 },
{ -19165, 10, -4 },
{ 1403, 10, -3 },
{ 13492, 10, -4 },
{ -36465, 10, -4 },
{ -71506, 10, -4 },
{ -99369, 10, -4 },
{ -3205, 10, -4 },
{ 31979, 10, -4 },
{ 32645, 10, -4 },
{ 23902, 10, -4 },
{ -1558, 10, -4 },
{ -102, 10, -3 },
{ -71472, 10, -4 },
{ -74514, 10, -4 },
{ -21307, 10, -4 },
{ -33211, 10, -4 },
{ -41239, 10, -4 },
{ -37714, 10, -4 },
{ -98476, 10, -4 },
{ -101728, 10, -4 },
{ -93585, 10, -4 },
{ 5011, 10, -4 },
{ -3906, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
31,
34,
40,
41,
44,
47,
50,
59,
60,
60,
68,
69,
70,
75,
76
},
aid2 {
29,
1,
2,
42,
43,
55,
57,
7,
63,
69,
70,
73,
75,
76,
79,
79
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 238, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 20
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FFE000000000000000000000000000000000000003000
00000000000000010000001E00100800000D3CE19806320683C006008802255250028208002022
00088881CE08C80E763E84F13A94702026F61198A987DDDFE2CE20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3S,9S,12Z,15S,24S,27E,30R,31R)-15-(2-amino-2-oxo-ethyl
)-12,27-di(ethylidene)-30-hydroxy-18-[(1R)-1-hydroxyethyl]-31-[(2S)-2-hydroxyn
onyl]-24-isopropyl-21-[3-(4-methoxyphenyl)propyl]-3,7,16-trimethyl-2,5,8,11,14
,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-9-yl
]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3S,9S,12Z,15S,24S,27E,30R,31R)-15-(2-amino-2-oxoethyl)
-12,27-di(ethylidene)-30-hydroxy-18-[(1R)-1-hydroxyethyl]-31-[(2S)-2-hydroxyno
nyl]-21-[3-(4-methoxyphenyl)propyl]-3,7,16-trimethyl-2,5,8,11,14,17,20,23,26,2
9-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-9-y
l]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3S,9S,12Z,15S,24S,2
7E,30R,31R)-15-(2-amino-2-oxoethyl)-12,27-di(ethylidene)-
30-hydroxy-18-[(1R)-1-hydroxyethyl]-31-[(2S)-2-hydroxynonyl]-21-
[3-(4-methoxyphenyl)propyl]-3,7,16-trimethyl-2,5,8,11,14,17,20,23,26,29-decaox
o-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-9-yl]propan
amide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3S,9S,12Z,15S,24S,27E,30R,31R)-15-(2-amino-2-oxoethyl)
-12,27-di(ethylidene)-30-hydroxy-18-[(1R)-1-hydroxyethyl]-31-[(2S)-2-hydroxyno
nyl]-21-[3-(4-methoxyphenyl)propyl]-3,7,16-trimethyl-2,5,8,11,14,17,20,23,26,2
9-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-9-y
l]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3S,9S,12Z,15S,24S,27E,30R,31R)-15-(2-azanyl-2-oxidanyl
idene-ethyl)-12,27-di(ethylidene)-21-[3-(4-methoxyphenyl)propyl]-3,7,16-trimet
hyl-30-oxidanyl-18-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29-decakis(o
xidanylidene)-31-[(2S)-2-oxidanylnonyl]-24-propan-2-yl-1,4,7,10,13,16,19,22,25
,28-decazacyclohentriacont-9-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(3S,9S,12Z,15S,24S,27E,30R,31R)-15-(2-amino-2-keto-ethy
l)-12,27-di(ethylidene)-30-hydroxy-18-[(1R)-1-hydroxyethyl]-31-[(2S)-2-hydroxy
nonyl]-24-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-21-[3-(4-methoxyphenyl
)propyl]-3,7,16-trimethyl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-9-
yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C57H90N12O16/c1-11-14-15-16-17-20-35(71)28-41-48(
75)55(82)62-38(13-3)51(78)66-46(31(4)5)54(81)63-39(21-18-19-34-22-24-36(85-10)
25-23-34)52(79)67-47(33(7)70)57(84)69(9)42(29-44(59)73)53(80)61-37(12-2)50(77)
64-40(26-27-43(58)72)56(83)68(8)30-45(74)60-32(6)49(76)65-41/h12-13,22-25,31-3
3,35,39-42,46-48,70-71,75H,11,14-21,26-30H2,1-10H3,(H2,58,72)(H2,59,73)(H,60,7
4)(H,61,80)(H,62,82)(H,63,81)(H,64,77)(H,65,76)(H,66,78)(H,67,79)/b37-12-,38-1
3+/t32-,33+,35-,39?,40-,41+,42-,46-,47?,48+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YRCPTMBCIKDNMH-YJETUPBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1198.65977483"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C57H90N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1199.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC(CC1C(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C
(C(=O)NC(=CC)C(=O)NC(C(=O)N(CC(=O)NC(C(=O)N1)C)C)CCC(=O)N)CC(=O)N)C)C(C)O)CCCC
2=CC=C(C=C2)OC)C(C)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC[C@@H](C[C@@H]1[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=
O)NC(C(=O)NC(C(=O)N([C@H](C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)
N1)C)C)CCC(=O)N)CC(=O)N)C)[C@@H](C)O)CCCC2=CC=C(C=C2)OC)C(C)C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 43, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1198.65977483"
}
},
count {
heavy-atom 85,
atom-chiral 10,
atom-chiral-def 8,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}