PC-Compounds ::= {
{
id {
id cid 441957
},
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
},
element {
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,
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
}
},
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,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
59,
59,
59,
60,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
69,
69,
69
},
aid2 {
24,
27,
24,
41,
32,
46,
39,
47,
46,
52,
47,
57,
48,
60,
50,
61,
51,
130,
53,
131,
56,
132,
58,
63,
60,
61,
63,
67,
65,
144,
66,
148,
68,
149,
20,
21,
25,
27,
22,
29,
34,
23,
28,
70,
26,
30,
71,
24,
32,
72,
25,
73,
74,
31,
36,
37,
75,
76,
30,
77,
78,
33,
79,
80,
81,
82,
33,
35,
83,
38,
42,
84,
85,
86,
87,
88,
39,
43,
44,
40,
89,
90,
91,
92,
93,
41,
94,
95,
40,
96,
97,
98,
45,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
49,
109,
48,
110,
51,
111,
50,
112,
54,
55,
53,
113,
56,
114,
53,
59,
115,
116,
117,
118,
119,
120,
121,
122,
58,
123,
58,
124,
125,
126,
127,
128,
129,
62,
64,
133,
134,
135,
65,
136,
137,
138,
139,
66,
140,
68,
141,
68,
69,
142,
143,
145,
146,
147
},
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,
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 21,
bottom 25,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 22,
bottom 29,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 23,
bottom 28,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 26,
bottom 30,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 32,
bottom 24,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 2,
bottom 23,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 22,
top 36,
bottom 31,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 26,
top 33,
bottom 35,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 38,
bottom 23,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 4,
top 40,
bottom 35,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 2,
top 45,
bottom 38,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 3,
top 48,
bottom 5,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 4,
top 51,
bottom 6,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 7,
top 46,
bottom 50,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 8,
top 48,
bottom 53,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 9,
top 47,
bottom 56,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 5,
top 59,
bottom 53,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 10,
top 52,
bottom 50,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 11,
top 58,
bottom 51,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 12,
top 57,
bottom 56,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 12,
top 65,
bottom 15,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 16,
top 63,
bottom 66,
below 140,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 17,
top 65,
bottom 68,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 15,
top 69,
bottom 68,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 18,
top 67,
bottom 66,
below 143,
parity counterclockwise,
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
},
conformers {
{
x {
{ 65757, 10, -4 },
{ 50244, 10, -4 },
{ 60383, 10, -4 },
{ 139541, 10, -4 },
{ 43063, 10, -4 },
{ 154474, 10, -4 },
{ 60383, 10, -4 },
{ 43063, 10, -4 },
{ 129408, 10, -4 },
{ 25742, 10, -4 },
{ 139274, 10, -4 },
{ 159273, 10, -4 },
{ 51723, 10, -4 },
{ 25742, 10, -4 },
{ 174339, 10, -4 },
{ 169139, 10, -4 },
{ 189139, 10, -4 },
{ 199272, 10, -4 },
{ 80656, 10, -4 },
{ 91072, 10, -4 },
{ 75556, 10, -4 },
{ 96245, 10, -4 },
{ 65557, 10, -4 },
{ 60657, 10, -4 },
{ 70614, 10, -4 },
{ 107093, 10, -4 },
{ 75756, 10, -4 },
{ 80519, 10, -4 },
{ 96388, 10, -4 },
{ 90933, 10, -4 },
{ 112626, 10, -4 },
{ 60383, 10, -4 },
{ 107238, 10, -4 },
{ 86105, 10, -4 },
{ 123928, 10, -4 },
{ 112478, 10, -4 },
{ 101993, 10, -4 },
{ 49967, 10, -4 },
{ 129541, 10, -4 },
{ 123777, 10, -4 },
{ 44864, 10, -4 },
{ 69044, 10, -4 },
{ 132588, 10, -4 },
{ 123928, 10, -4 },
{ 34865, 10, -4 },
{ 51723, 10, -4 },
{ 144474, 10, -4 },
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{ 29999, 10, -4 },
{ 43063, 10, -4 },
{ 139407, 10, -4 },
{ 34402, 10, -4 },
{ 34402, 10, -4 },
{ 2, 10, 0 },
{ 35132, 10, -4 },
{ 14434, 10, -3 },
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{ 25742, 10, -4 },
{ 60383, 10, -4 },
{ 34402, 10, -4 },
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{ 189406, 10, -4 },
{ 73984, 10, -4 },
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{ 66851, 10, -4 },
{ 74262, 10, -4 },
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{ 7475, 10, -3 },
{ 74643, 10, -4 },
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{ 97425, 10, -4 },
{ 90543, 10, -4 },
{ 89755, 10, -4 },
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{ 113067, 10, -4 },
{ 106153, 10, -4 },
{ 91487, 10, -4 },
{ 83026, 10, -4 },
{ 80724, 10, -4 },
{ 106602, 10, -4 },
{ 113421, 10, -4 },
{ 9666, 10, -3 },
{ 98832, 10, -4 },
{ 107327, 10, -4 },
{ 44122, 10, -4 },
{ 51004, 10, -4 },
{ 132672, 10, -4 },
{ 122599, 10, -4 },
{ 129573, 10, -4 },
{ 41857, 10, -4 },
{ 65944, 10, -4 },
{ 74413, 10, -4 },
{ 72144, 10, -4 },
{ 135688, 10, -4 },
{ 137958, 10, -4 },
{ 129488, 10, -4 },
{ 130128, 10, -4 },
{ 123928, 10, -4 },
{ 117728, 10, -4 },
{ 31682, 10, -4 },
{ 51723, 10, -4 },
{ 138274, 10, -4 },
{ 51723, 10, -4 },
{ 37693, 10, -4 },
{ 136266, 10, -4 },
{ 34402, 10, -4 },
{ 29033, 10, -4 },
{ 20096, 10, -4 },
{ 13801, 10, -4 },
{ 19904, 10, -4 },
{ 40453, 10, -4 },
{ 38314, 10, -4 },
{ 29811, 10, -4 },
{ 147399, 10, -4 },
{ 164125, 10, -4 },
{ 164187, 10, -4 },
{ 16054, 10, -3 },
{ 28842, 10, -4 },
{ 20373, 10, -4 },
{ 22642, 10, -4 },
{ 126266, 10, -4 },
{ 20373, 10, -4 },
{ 142332, 10, -4 },
{ 65944, 10, -4 },
{ 74413, 10, -4 },
{ 72144, 10, -4 },
{ 166214, 10, -4 },
{ 28202, 10, -4 },
{ 34402, 10, -4 },
{ 40602, 10, -4 },
{ 168006, 10, -4 },
{ 190405, 10, -4 },
{ 181281, 10, -4 },
{ 192414, 10, -4 },
{ 172198, 10, -4 },
{ 194751, 10, -4 },
{ 192547, 10, -4 },
{ 18406, 10, -3 },
{ 195339, 10, -4 },
{ 202413, 10, -4 }
},
y {
{ 40013, 10, -4 },
{ 31692, 10, -4 },
{ 3653, 10, -4 },
{ 21461, 10, -4 },
{ 3653, 10, -4 },
{ 12685, 10, -4 },
{ -16347, 10, -4 },
{ -26347, 10, -4 },
{ 4218, 10, -4 },
{ -16347, 10, -4 },
{ -13179, 10, -4 },
{ -13334, 10, -4 },
{ -31347, 10, -4 },
{ -26347, 10, -4 },
{ -4789, 10, -4 },
{ -30731, 10, -4 },
{ -30885, 10, -4 },
{ -13642, 10, -4 },
{ 3118, 10, -3 },
{ 3122, 10, -3 },
{ 22578, 10, -4 },
{ 2218, 10, -3 },
{ 22694, 10, -4 },
{ 31411, 10, -4 },
{ 27636, 10, -4 },
{ 2197, 10, -3 },
{ 39898, 10, -4 },
{ 1342, 10, -3 },
{ 40679, 10, -4 },
{ 1322, 10, -3 },
{ 31303, 10, -4 },
{ 13653, 10, -4 },
{ 4072, 10, -3 },
{ 399, 10, -2 },
{ 31347, 10, -4 },
{ 12034, 10, -4 },
{ 13369, 10, -4 },
{ 13693, 10, -4 },
{ 21538, 10, -4 },
{ 11816, 10, -4 },
{ 22774, 10, -4 },
{ 8653, 10, -4 },
{ 36347, 10, -4 },
{ 41347, 10, -4 },
{ 22928, 10, -4 },
{ -1347, 10, -4 },
{ 12762, 10, -4 },
{ -11347, 10, -4 },
{ 31664, 10, -4 },
{ -16347, 10, -4 },
{ 4141, 10, -4 },
{ -1347, 10, -4 },
{ -11347, 10, -4 },
{ 31818, 10, -4 },
{ 40246, 10, -4 },
{ -4558, 10, -4 },
{ 3986, 10, -4 },
{ -4635, 10, -4 },
{ 3653, 10, -4 },
{ -26347, 10, -4 },
{ -31347, 10, -4 },
{ -31347, 10, -4 },
{ -13411, 10, -4 },
{ -41347, 10, -4 },
{ -22109, 10, -4 },
{ -22186, 10, -4 },
{ -4866, 10, -4 },
{ -13565, 10, -4 },
{ 3755, 10, -4 },
{ 14225, 10, -4 },
{ 14754, 10, -4 },
{ 14306, 10, -4 },
{ 22708, 10, -4 },
{ 22622, 10, -4 },
{ 41951, 10, -4 },
{ 46015, 10, -4 },
{ 11443, 10, -4 },
{ 7292, 10, -4 },
{ 46791, 10, -4 },
{ 42747, 10, -4 },
{ 7133, 10, -4 },
{ 11017, 10, -4 },
{ 38665, 10, -4 },
{ 42834, 10, -4 },
{ 46825, 10, -4 },
{ 42979, 10, -4 },
{ 45281, 10, -4 },
{ 3682, 10, -3 },
{ 10056, 10, -4 },
{ 5906, 10, -4 },
{ 1653, 10, -3 },
{ 8035, 10, -4 },
{ 10207, 10, -4 },
{ 11625, 10, -4 },
{ 7581, 10, -4 },
{ 26889, 10, -4 },
{ 5729, 10, -4 },
{ 9614, 10, -4 },
{ 28196, 10, -4 },
{ 3284, 10, -4 },
{ 5553, 10, -4 },
{ 14022, 10, -4 },
{ 30978, 10, -4 },
{ 39447, 10, -4 },
{ 41716, 10, -4 },
{ 41347, 10, -4 },
{ 47547, 10, -4 },
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{ 17607, 10, -4 },
{ 4853, 10, -4 },
{ 1281, 10, -3 },
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{ -1205, 10, -4 },
{ 4853, 10, -4 },
{ -8247, 10, -4 },
{ 38018, 10, -4 },
{ 31914, 10, -4 },
{ 25619, 10, -4 },
{ 37064, 10, -4 },
{ 45567, 10, -4 },
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{ -4683, 10, -4 },
{ 9022, 10, -4 },
{ 6753, 10, -4 },
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{ -1128, 10, -4 },
{ -13247, 10, -4 },
{ -18572, 10, -4 },
{ -36716, 10, -4 },
{ -34447, 10, -4 },
{ -25978, 10, -4 },
{ -8018, 10, -4 },
{ -41347, 10, -4 },
{ -47547, 10, -4 },
{ -41347, 10, -4 },
{ -22061, 10, -4 },
{ -22234, 10, -4 },
{ 527, 10, -4 },
{ -822, 10, -3 },
{ -36124, 10, -4 },
{ 614, 10, -4 },
{ 91, 10, -2 },
{ 6896, 10, -4 },
{ -30933, 10, -4 },
{ -8297, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
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wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
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wedge-up,
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aid1 {
19,
20,
21,
22,
23,
24,
26,
31,
32,
39,
41,
46,
47,
48,
50,
51,
52,
53,
56,
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63,
65,
66,
67,
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aid2 {
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72,
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45,
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8,
9,
59,
10,
11,
12,
12,
16,
17,
69,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
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implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 196, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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release "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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source "Xemistry GmbH",
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},
value ival 6
},
{
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 11
},
{
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 '00000371F07C3E000000000000000000000000000001A20000003468
D1224000000068D00000001A00000800000F54B08003020800000600880220D208000000002000
000008000000081114020021002250000580000F2003C0E0FC0F8000000000000000C000060000
30000180000C000000'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 "[(2S,3R,4R,5S,6S)-3-acetoxy-2-[[(1S,2R,5R,7S,10R,11R,14R,1
5S,16S,18R,20S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihy
droxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6,6,10,16-p
entamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05
,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate"
},
{
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 "acetic acid
[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7
-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-
2-oxanyl]oxy]-2-oxanyl]oxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-1
9,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydr
oxy-6-methyl-4-oxanyl] ester"
},
{
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 "[(2S,3R,4R,5S,6S)-3-ace
tyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4<
I>R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6
S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pent
amethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.
02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydr
oxy-6-methyloxan-4-yl] acetate"
},
{
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 "[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R
,15S,16S,18R,20S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-tri
hydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methy
lprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16
-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate"
},
{
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 "[(2S,3S,4R,5R,6S)-5-acetyloxy-2-methyl-3-oxidanyl-6-[[(1S,
2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop
-1-enyl)-7-[(2S,3R,4R,5S)-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxa
n-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02
,11.05,10.015,20]tricosan-16-yl]oxy]oxan-4-yl] ethanoate"
},
{
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 "acetic acid
[(2S,3R,4R,5S,6S)-3-acetoxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[
(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetr
ahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-me
thylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan
-16-yl]oxy]-5-hydroxy-6-methyl-tetrahydropyran-4-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6
)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)1
4-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-4
4-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24
-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,
47-,48+,49-,50-,51-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SPFBVQWRJFUDBB-FYBFSNJASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "980.53446570"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C51H80O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "981.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C5CCC6C7C(CC(OC78CC6(
C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)OC(=O)C)OC(=O)C)C)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]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H](
[C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C
@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)
OC(=O)C)OC(=O)C)C)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 { 248, 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 "980.53446570"
}
},
count {
heavy-atom 69,
atom-chiral 25,
atom-chiral-def 25,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}