PC-Compounds ::= {
{
id {
id cid 16757779
},
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
},
element {
s,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
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,
14,
15,
16,
17,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
39,
40,
40,
40,
41,
42,
42,
44,
44,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
72,
72,
72
},
aid2 {
16,
17,
18,
19,
21,
27,
24,
32,
27,
38,
23,
100,
32,
42,
44,
45,
29,
57,
33,
58,
37,
124,
40,
131,
41,
132,
43,
45,
57,
71,
169,
30,
54,
55,
22,
23,
73,
24,
31,
74,
25,
34,
26,
75,
28,
76,
77,
45,
46,
78,
29,
79,
43,
47,
80,
30,
81,
36,
82,
83,
84,
85,
35,
86,
35,
37,
48,
87,
88,
89,
90,
91,
38,
92,
93,
42,
94,
49,
95,
41,
43,
50,
96,
41,
44,
51,
97,
53,
98,
52,
99,
101,
102,
103,
104,
105,
106,
107,
108,
109,
113,
114,
115,
110,
111,
112,
116,
117,
118,
56,
119,
120,
121,
122,
123,
125,
126,
127,
128,
129,
130,
133,
134,
135,
59,
136,
137,
138,
60,
139,
140,
141,
142,
143,
62,
63,
144,
145,
64,
146,
147,
65,
148,
149,
66,
150,
151,
67,
152,
153,
68,
154,
155,
69,
156,
157,
70,
158,
159,
71,
160,
161,
72,
162,
163,
164,
165,
166,
167,
168
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 21,
above 2,
top 23,
bottom 22,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 24,
bottom 31,
below 74,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 25,
bottom 21,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 26,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 45,
bottom 46,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 4,
bottom 29,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 43,
bottom 47,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 27,
bottom 30,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 20,
top 29,
bottom 36,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 35,
bottom 6,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 37,
bottom 35,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 33,
bottom 42,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 4,
top 36,
bottom 49,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 41,
top 43,
bottom 50,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 11,
top 41,
bottom 44,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 12,
top 39,
bottom 40,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 37,
bottom 53,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 7,
top 40,
bottom 52,
below 99,
parity any,
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,
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
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 39012, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 57331, 10, -4 },
{ 96972, 10, -4 },
{ 109292, 10, -4 },
{ 859, 10, -2 },
{ 8108, 10, -3 },
{ 48671, 10, -4 },
{ 74651, 10, -4 },
{ 5391, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 74651, 10, -4 },
{ 48671, 10, -4 },
{ 83312, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 416, 10, -2 },
{ 83312, 10, -4 },
{ 3135, 10, -3 },
{ 100632, 10, -4 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 100632, 10, -4 },
{ 57331, 10, -4 },
{ 91972, 10, -4 },
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{ 91972, 10, -4 },
{ 57331, 10, -4 },
{ 86972, 10, -4 },
{ 2269, 10, -3 },
{ 65991, 10, -4 },
{ 77576, 10, -4 },
{ 100632, 10, -4 },
{ 109292, 10, -4 },
{ 3135, 10, -3 },
{ 43431, 10, -4 },
{ 109292, 10, -4 },
{ 57331, 10, -4 },
{ 91972, 10, -4 },
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{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 65991, 10, -4 },
{ 91972, 10, -4 },
{ 57331, 10, -4 },
{ 100632, 10, -4 },
{ 48671, 10, -4 },
{ 109292, 10, -4 },
{ 4001, 10, -3 },
{ 117953, 10, -4 },
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{ 126613, 10, -4 },
{ 51962, 10, -4 },
{ 60622, 10, -4 },
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{ 34641, 10, -4 },
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{ 65991, 10, -4 },
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{ 77942, 10, -4 },
{ 37216, 10, -4 },
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{ 45984, 10, -4 },
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{ 81191, 10, -4 },
{ 25244, 10, -4 },
{ 2923, 10, -3 },
{ 106002, 10, -4 },
{ 3135, 10, -3 },
{ 7136, 10, -3 },
{ 70666, 10, -4 },
{ 100632, 10, -4 },
{ 97341, 10, -4 },
{ 37407, 10, -4 },
{ 88872, 10, -4 },
{ 97341, 10, -4 },
{ 95072, 10, -4 },
{ 51131, 10, -4 },
{ 57331, 10, -4 },
{ 63531, 10, -4 },
{ 81602, 10, -4 },
{ 83872, 10, -4 },
{ 92341, 10, -4 },
{ 72191, 10, -4 },
{ 65991, 10, -4 },
{ 59791, 10, -4 },
{ 2579, 10, -3 },
{ 1732, 10, -3 },
{ 1959, 10, -3 },
{ 82655, 10, -4 },
{ 7402, 10, -3 },
{ 72497, 10, -4 },
{ 104617, 10, -4 },
{ 96647, 10, -4 },
{ 112392, 10, -4 },
{ 114662, 10, -4 },
{ 106192, 10, -4 },
{ 114662, 10, -4 },
{ 2825, 10, -3 },
{ 25981, 10, -4 },
{ 3445, 10, -3 },
{ 37604, 10, -4 },
{ 45551, 10, -4 },
{ 49257, 10, -4 },
{ 91889, 10, -4 },
{ 85829, 10, -4 },
{ 106192, 10, -4 },
{ 114662, 10, -4 },
{ 112392, 10, -4 },
{ 86602, 10, -4 },
{ 88872, 10, -4 },
{ 97341, 10, -4 },
{ 72097, 10, -4 },
{ 68112, 10, -4 },
{ 59791, 10, -4 },
{ 65991, 10, -4 },
{ 72191, 10, -4 },
{ 78637, 10, -4 },
{ 70666, 10, -4 },
{ 79326, 10, -4 },
{ 87297, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 95957, 10, -4 },
{ 87987, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 96647, 10, -4 },
{ 104617, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 113278, 10, -4 },
{ 105307, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 113967, 10, -4 },
{ 121938, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 129713, 10, -4 },
{ 131982, 10, -4 },
{ 123513, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 866, 10, -3 },
{ 9023, 10, -3 },
{ 9023, 10, -3 },
{ 9023, 10, -3 },
{ 107818, 10, -4 },
{ 9023, 10, -3 },
{ 12023, 10, -3 },
{ 7023, 10, -3 },
{ 61569, 10, -4 },
{ 7023, 10, -3 },
{ 144889, 10, -4 },
{ 12257, 10, -3 },
{ 13523, 10, -3 },
{ 12023, 10, -3 },
{ 50833, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 6023, 10, -3 },
{ 10023, 10, -3 },
{ 10523, 10, -3 },
{ 10523, 10, -3 },
{ 10023, 10, -3 },
{ 11523, 10, -3 },
{ 10523, 10, -3 },
{ 8523, 10, -3 },
{ 12023, 10, -3 },
{ 7523, 10, -3 },
{ 7023, 10, -3 },
{ 11523, 10, -3 },
{ 8523, 10, -3 },
{ 7023, 10, -3 },
{ 98158, 10, -4 },
{ 7523, 10, -3 },
{ 7523, 10, -3 },
{ 7523, 10, -3 },
{ 8523, 10, -3 },
{ 13523, 10, -3 },
{ 13523, 10, -3 },
{ 13023, 10, -3 },
{ 8523, 10, -3 },
{ 13023, 10, -3 },
{ 13023, 10, -3 },
{ 11523, 10, -3 },
{ 10023, 10, -3 },
{ 11023, 10, -3 },
{ 61569, 10, -4 },
{ 9023, 10, -3 },
{ 14523, 10, -3 },
{ 143421, 10, -4 },
{ 13523, 10, -3 },
{ 9023, 10, -3 },
{ 5523, 10, -3 },
{ 50833, 10, -4 },
{ 13023, 10, -3 },
{ 6023, 10, -3 },
{ 52909, 10, -4 },
{ 5523, 10, -3 },
{ 4523, 10, -3 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 9713, 10, -3 },
{ 10833, 10, -3 },
{ 9713, 10, -3 },
{ 121056, 10, -4 },
{ 114153, 10, -4 },
{ 10833, 10, -3 },
{ 8213, 10, -3 },
{ 12023, 10, -3 },
{ 6903, 10, -3 },
{ 6713, 10, -3 },
{ 11523, 10, -3 },
{ 12143, 10, -3 },
{ 11523, 10, -3 },
{ 8213, 10, -3 },
{ 102543, 10, -4 },
{ 93774, 10, -4 },
{ 93774, 10, -4 },
{ 76306, 10, -4 },
{ 69404, 10, -4 },
{ 76306, 10, -4 },
{ 69404, 10, -4 },
{ 7833, 10, -3 },
{ 9143, 10, -3 },
{ 13833, 10, -3 },
{ 12548, 10, -3 },
{ 9143, 10, -3 },
{ 12713, 10, -3 },
{ 113807, 10, -4 },
{ 9486, 10, -3 },
{ 9713, 10, -3 },
{ 105599, 10, -4 },
{ 11023, 10, -3 },
{ 10403, 10, -3 },
{ 11023, 10, -3 },
{ 64669, 10, -4 },
{ 562, 10, -2 },
{ 58469, 10, -4 },
{ 14523, 10, -3 },
{ 15143, 10, -3 },
{ 14523, 10, -3 },
{ 95599, 10, -4 },
{ 9333, 10, -3 },
{ 8486, 10, -3 },
{ 146977, 10, -4 },
{ 1485, 10, -2 },
{ 139865, 10, -4 },
{ 139979, 10, -4 },
{ 139979, 10, -4 },
{ 8486, 10, -3 },
{ 9333, 10, -3 },
{ 95599, 10, -4 },
{ 7333, 10, -3 },
{ 60599, 10, -4 },
{ 5213, 10, -3 },
{ 4986, 10, -3 },
{ 48712, 10, -4 },
{ 45007, 10, -4 },
{ 52953, 10, -4 },
{ 146494, 10, -4 },
{ 126554, 10, -4 },
{ 12486, 10, -3 },
{ 12713, 10, -3 },
{ 135599, 10, -4 },
{ 56009, 10, -4 },
{ 4754, 10, -3 },
{ 49809, 10, -4 },
{ 54153, 10, -4 },
{ 61056, 10, -4 },
{ 4523, 10, -3 },
{ 3903, 10, -3 },
{ 4523, 10, -3 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 8291, 10, -4 },
{ 1676, 10, -3 },
{ 1903, 10, -3 },
{ 676, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wedge-down,
wavy,
wedge-down,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-down,
wavy,
wavy,
wavy
},
aid1 {
21,
22,
23,
24,
26,
27,
28,
29,
30,
32,
33,
37,
38,
39,
40,
41,
42,
44
},
aid2 {
2,
31,
5,
3,
46,
2,
47,
8,
20,
3,
9,
10,
49,
50,
11,
12,
53,
52
}
}
}
}
}
},
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 { 155, 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 19
},
{
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 5
},
{
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 22
},
{
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 '00000371F07E3E004000000000000000000000000000000000002448
00000000000000000000001E00000800000D7CF180070208030006800800809008300000000000
00000001080000131016008000274000072000170001CAECFCCE00000000000000000000000000
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 "[(3R)-4-(dimethylamino)-2-[[(4S,6R,7S,11S,13S)-14-ethyl-7,
12,13-trihydroxy-4-[(2R,4R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2
-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methy
l-tetrahydropyran-3-yl] propanoate;dodecyl hydrogen sulfate"
},
{
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 "propanoic acid
[(3R)-4-(dimethylamino)-2-[[(4S,6R,7S,11S,13S)-14-ethyl-7,12,13-trihydroxy-4-
[[(2R,4R)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamet
hyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester;sulfuric
acid dodecyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3R)-4-(dimethylamino)-2-[[(4S,6R,7<
I>S,11S,13S)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R
)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2
,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl
hydrogen sulfate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3R)-4-(dimethylamino)-2-[[(4S,6R,7S,11S,13S)-14-ethyl-7,
12,13-trihydroxy-4-[(2R,4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,
7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl]
propanoate;dodecyl hydrogen sulfate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3R)-4-(dimethylamino)-2-[[(4S,6R,7S,11S,13S)-14-ethyl-4-
[(2R,4R)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamet
hyl-7,12,13-tris(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-6-yl]oxy
]-6-methyl-oxan-3-yl] propanoate;dodecyl hydrogen sulfate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "propionic acid
[(3R)-4-(dimethylamino)-2-[[(4S,6R,7S,11S,13S)-14-ethyl-7,12,13-trihydroxy-4-
[(2R,4R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,10-diketo
-3,5,7,9,11,13-hexamethyl-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-
3-yl] ester;sulfuric acid lauryl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5
)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(
6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-
10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,
1H3,(H,13,14,15)/t20?,21?,22-,23?,24?,25?,26?,27?,29+,31+,32-,33?,34?,35-,37?,
38+,39-,40-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AWMFUEJKWXESNL-AQLKZWJCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1055.64263642"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C52H97NO18S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1056.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O
1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCOS(=O)(=O)O.CCC1[C@@](C([C@@H](C(=O)C(C[C@]([C
@@H](C([C@@H](C(C(=O)O1)C)O[C@H]2C[C@@](C(C(O2)C)O)(C)OC)C)OC3[C@@H](C(CC(O3)C
)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)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 { 272, 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 "1055.64263642"
}
},
count {
heavy-atom 72,
atom-chiral 18,
atom-chiral-def 8,
atom-chiral-undef 10,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}