PC-Compounds ::= {
{
id {
id cid 442971
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
13,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
56,
56,
57,
57,
57,
58,
59,
59,
59,
60,
60,
60
},
aid2 {
41,
43,
43,
46,
44,
49,
45,
111,
47,
51,
49,
53,
48,
114,
51,
57,
50,
120,
52,
126,
54,
127,
55,
128,
56,
132,
58,
133,
19,
25,
31,
17,
18,
24,
28,
19,
22,
61,
20,
21,
62,
21,
63,
23,
29,
64,
65,
66,
25,
32,
67,
26,
27,
68,
26,
69,
70,
30,
71,
72,
73,
33,
35,
38,
74,
75,
76,
37,
77,
78,
36,
79,
80,
34,
81,
82,
83,
84,
85,
37,
39,
36,
42,
86,
40,
87,
88,
89,
90,
91,
92,
93,
94,
41,
95,
96,
41,
97,
98,
99,
100,
101,
102,
44,
103,
45,
104,
47,
105,
47,
48,
106,
107,
108,
109,
50,
110,
52,
112,
54,
113,
55,
115,
55,
59,
116,
56,
117,
118,
58,
119,
58,
60,
121,
122,
123,
124,
125,
129,
130,
131
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 24,
bottom 18,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 22,
bottom 19,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 21,
bottom 20,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 21,
bottom 17,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 23,
bottom 29,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 17,
top 25,
bottom 32,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 27,
bottom 26,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 22,
bottom 30,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 23,
top 35,
bottom 33,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 31,
top 42,
bottom 36,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 1,
top 40,
bottom 39,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 1,
top 44,
bottom 2,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 3,
top 43,
bottom 45,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 4,
top 47,
bottom 44,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 2,
top 47,
bottom 48,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 5,
top 45,
bottom 46,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 3,
top 50,
bottom 6,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 9,
top 49,
bottom 52,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 54,
bottom 8,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 10,
top 50,
bottom 55,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 59,
bottom 55,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 11,
top 51,
bottom 56,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 53,
bottom 52,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 13,
top 54,
bottom 58,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 8,
top 60,
bottom 58,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 14,
top 57,
bottom 56,
below 122,
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
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 129292, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 108882, 10, -4 },
{ 94944, 10, -4 },
{ 96999, 10, -4 },
{ 103623, 10, -4 },
{ 106882, 10, -4 },
{ 103662, 10, -4 },
{ 110968, 10, -4 },
{ 92976, 10, -4 },
{ 95021, 10, -4 },
{ 86303, 10, -4 },
{ 100305, 10, -4 },
{ 86342, 10, -4 },
{ 94901, 10, -4 },
{ 86264, 10, -4 },
{ 112781, 10, -4 },
{ 100107, 10, -4 },
{ 117856, 10, -4 },
{ 83192, 10, -4 },
{ 103901, 10, -4 },
{ 117895, 10, -4 },
{ 85402, 10, -4 },
{ 108961, 10, -4 },
{ 112902, 10, -4 },
{ 8626, 10, -3 },
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{ 94651, 10, -4 },
{ 126555, 10, -4 },
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{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 88546, 10, -4 },
{ 111406, 10, -4 },
{ 11533, 10, -3 },
{ 110974, 10, -4 },
{ 114642, 10, -4 },
{ 116321, 10, -4 },
{ 91361, 10, -4 },
{ 102366, 10, -4 },
{ 8416, 10, -3 },
{ 80201, 10, -4 },
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{ 80232, 10, -4 },
{ 84244, 10, -4 },
{ 89344, 10, -4 },
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{ 118902, 10, -4 },
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{ 119924, 10, -4 },
{ 123968, 10, -4 },
{ 84473, 10, -4 },
{ 77125, 10, -4 },
{ 8191, 10, -3 },
{ 123259, 10, -4 },
{ 83379, 10, -4 },
{ 79281, 10, -4 },
{ 112916, 10, -4 },
{ 104933, 10, -4 },
{ 118295, 10, -4 },
{ 8938, 10, -3 },
{ 80902, 10, -4 },
{ 83139, 10, -4 },
{ 106185, 10, -4 },
{ 110123, 10, -4 },
{ 7918, 10, -3 },
{ 83118, 10, -4 },
{ 100027, 10, -4 },
{ 129655, 10, -4 },
{ 131925, 10, -4 },
{ 123455, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 117341, 10, -4 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 126002, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 120632, 10, -4 },
{ 2866, 10, -3 },
{ 117341, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 },
{ 134662, 10, -4 },
{ 3732, 10, -3 },
{ 134662, 10, -4 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -34895, 10, -4 },
{ -34895, 10, -4 },
{ -54895, 10, -4 },
{ -64895, 10, -4 },
{ -54895, 10, -4 },
{ -39895, 10, -4 },
{ -24895, 10, -4 },
{ -39895, 10, -4 },
{ -64895, 10, -4 },
{ -54895, 10, -4 },
{ -64895, 10, -4 },
{ -34895, 10, -4 },
{ -54895, 10, -4 },
{ -34895, 10, -4 },
{ 47546, 10, -4 },
{ 27074, 10, -4 },
{ 368, 10, -2 },
{ 22107, 10, -4 },
{ 37869, 10, -4 },
{ 12107, 10, -4 },
{ 28806, 10, -4 },
{ 45826, 10, -4 },
{ 7074, 10, -4 },
{ 22041, 10, -4 },
{ 52454, 10, -4 },
{ 12041, 10, -4 },
{ -3342, 10, -4 },
{ 3204, 10, -3 },
{ 7074, 10, -4 },
{ 62745, 10, -4 },
{ 52589, 10, -4 },
{ 47893, 10, -4 },
{ -8584, 10, -4 },
{ 62882, 10, -4 },
{ -8584, 10, -4 },
{ 67995, 10, -4 },
{ -3342, 10, -4 },
{ 1692, 10, -4 },
{ -19434, 10, -4 },
{ -19434, 10, -4 },
{ -24895, 10, -4 },
{ 67882, 10, -4 },
{ -39895, 10, -4 },
{ -49895, 10, -4 },
{ -54895, 10, -4 },
{ -39895, 10, -4 },
{ -49895, 10, -4 },
{ -34895, 10, -4 },
{ -49895, 10, -4 },
{ -54895, 10, -4 },
{ -49895, 10, -4 },
{ -49895, 10, -4 },
{ -34895, 10, -4 },
{ -54895, 10, -4 },
{ -39895, 10, -4 },
{ -49895, 10, -4 },
{ -34895, 10, -4 },
{ -39895, 10, -4 },
{ -24895, 10, -4 },
{ -24895, 10, -4 },
{ 35905, 10, -4 },
{ 1869, 10, -3 },
{ 38801, 10, -4 },
{ 16442, 10, -4 },
{ 23812, 10, -4 },
{ 31935, 10, -4 },
{ 51812, 10, -4 },
{ 2796, 10, -4 },
{ 27858, 10, -4 },
{ 2094, 10, -3 },
{ 55828, 10, -4 },
{ 13094, 10, -4 },
{ 6206, 10, -4 },
{ 37422, 10, -4 },
{ 3512, 10, -3 },
{ 26659, 10, -4 },
{ 6084, 10, -4 },
{ 12935, 10, -4 },
{ 68541, 10, -4 },
{ 61567, 10, -4 },
{ 46744, 10, -4 },
{ 53627, 10, -4 },
{ 53959, 10, -4 },
{ 49174, 10, -4 },
{ 41827, 10, -4 },
{ 59772, 10, -4 },
{ -2724, 10, -4 },
{ -9575, 10, -4 },
{ 7277, 10, -3 },
{ 72708, 10, -4 },
{ -64, 10, -2 },
{ 7049, 10, -4 },
{ 4812, 10, -4 },
{ -3666, 10, -4 },
{ -25246, 10, -4 },
{ -18302, 10, -4 },
{ -18302, 10, -4 },
{ -25246, 10, -4 },
{ -27984, 10, -4 },
{ 62513, 10, -4 },
{ 70982, 10, -4 },
{ 73252, 10, -4 },
{ -33695, 10, -4 },
{ -56095, 10, -4 },
{ -57995, 10, -4 },
{ -33695, 10, -4 },
{ -46795, 10, -4 },
{ -33818, 10, -4 },
{ -40721, 10, -4 },
{ -46795, 10, -4 },
{ -67995, 10, -4 },
{ -57995, 10, -4 },
{ -56095, 10, -4 },
{ -21795, 10, -4 },
{ -46795, 10, -4 },
{ -31795, 10, -4 },
{ -57995, 10, -4 },
{ -33695, 10, -4 },
{ -46795, 10, -4 },
{ -67995, 10, -4 },
{ -31795, 10, -4 },
{ -33695, 10, -4 },
{ -24895, 10, -4 },
{ -18695, 10, -4 },
{ -24895, 10, -4 },
{ -51795, 10, -4 },
{ -67995, 10, -4 },
{ -37995, 10, -4 },
{ -24895, 10, -4 },
{ -18695, 10, -4 },
{ -24895, 10, -4 },
{ -51795, 10, -4 },
{ -28695, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
16,
17,
18,
19,
20,
22,
23,
25,
27,
34,
41,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
aid2 {
28,
61,
62,
63,
64,
32,
68,
71,
38,
42,
1,
1,
3,
4,
48,
5,
3,
9,
5,
10,
59,
11,
12,
13,
60,
14
}
}
}
}
}
},
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 { 157, 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 15
},
{
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 8
},
{
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 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 "2021.10.14"
},
value binary '00000371F07E3C000000000000000000000000000001E20000003C68
91220000160078800000001E00000800000F3CF180070208030006008002204200000000002000
0000080008000811100200810026400005C0008F0003D0E0FC0F8000000000000000C000040000
200001200009000000'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,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxym
ethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-
22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(
2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydrop
yran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxy
methyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl
-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-6-meth
yloxane-3,4,5-triol"
},
{
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,5R,6S)-2-[(2<
I>R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6
-[[(1S,2S,7S,10R,11S,14S,15R,
16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahex
acyclo[12.10.0.02,11.05,10.015,23.017,22
]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,
5-triol"
},
{
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,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxym
ethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-
22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(
2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methylox
ane-3,4,5-triol"
},
{
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,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-5-[
(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-6-[[(1S
,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacycl
o[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-3-yl]oxy-6-met
hyl-oxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-methylol-
6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azah
exacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4
R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-
yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)1
6-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53
)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)5
5-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+
,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TYNQWWGVEGFKRU-AJDPQWBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "851.50310600"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H73NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "852.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7
)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C"
},
{
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]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[
C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@
H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O
9)C)O)O)O)C)C)C"
},
{
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 { 221, 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 "851.50310600"
}
},
count {
heavy-atom 60,
atom-chiral 26,
atom-chiral-def 26,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}