PC-Compounds ::= {
{
id {
id cid 71308311
},
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
},
element {
p,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
4,
5,
5,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
29,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
45,
45,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
69,
69,
69
},
aid2 {
2,
6,
41,
42,
22,
20,
31,
25,
32,
30,
34,
30,
119,
32,
35,
44,
46,
48,
58,
53,
138,
56,
69,
59,
28,
38,
46,
18,
19,
21,
70,
20,
71,
72,
23,
73,
74,
22,
75,
24,
76,
77,
23,
78,
79,
80,
25,
26,
81,
27,
82,
83,
84,
85,
35,
86,
87,
32,
36,
88,
30,
33,
47,
89,
44,
90,
91,
92,
37,
93,
94,
37,
45,
95,
43,
39,
96,
97,
98,
99,
40,
100,
101,
40,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
49,
50,
112,
46,
48,
113,
114,
115,
116,
117,
51,
118,
120,
121,
122,
52,
123,
54,
55,
53,
57,
56,
124,
125,
126,
127,
61,
128,
59,
129,
130,
131,
132,
133,
134,
135,
60,
62,
64,
136,
65,
137,
63,
139,
140,
66,
67,
141,
142,
143,
144,
68,
145,
68,
146,
147,
148,
149,
150,
151,
152,
153
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
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 17,
above 18,
top 19,
bottom 21,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 22,
bottom 18,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 26,
bottom 25,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 27,
bottom 24,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 36,
bottom 32,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 30,
top 33,
bottom 47,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 29,
bottom 7,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 37,
bottom 45,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 35,
top 50,
bottom 49,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 45,
bottom 51,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 13,
top 56,
bottom 52,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 59,
bottom 53,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 59,
top 62,
bottom 64,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 62,
top 66,
bottom 67,
below 141,
parity clockwise,
type tetrahedral
},
planar {
left 50,
ltop 43,
lbottom 123,
right 52,
rtop 57,
rbottom 53,
parity opposite,
type planar
},
planar {
left 51,
ltop 48,
lbottom 54,
right 55,
rtop 61,
rbottom 128,
parity same,
type planar
},
planar {
left 61,
ltop 55,
lbottom 137,
right 65,
rtop 145,
rbottom 68,
parity opposite,
type planar
},
planar {
left 66,
ltop 63,
lbottom 146,
right 68,
rtop 150,
rbottom 65,
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,
152,
153
},
conformers {
{
x {
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{ 64494, 10, -4 },
{ 82234, 10, -4 },
{ 73978, 10, -4 },
{ 122133, 10, -4 },
{ 51006, 10, -4 },
{ 118209, 10, -4 },
{ 767, 10, -2 },
{ 40176, 10, -4 },
{ 116957, 10, -4 },
{ 102814, 10, -4 },
{ 10092, 10, -3 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 97638, 10, -4 },
{ 65802, 10, -4 },
{ 74236, 10, -4 },
{ 56932, 10, -4 },
{ 738, 10, -2 },
{ 66239, 10, -4 },
{ 6493, 10, -3 },
{ 56496, 10, -4 },
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{ 54063, 10, -4 },
{ 56907, 10, -4 },
{ 88978, 10, -4 },
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{ 35, 10, -1 },
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{ 3, 10, 0 },
{ 35, 10, -1 },
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{ 45, 10, -1 },
{ 2, 10, 0 },
{ 103508, 10, -4 },
{ 5, 10, 0 },
{ 6, 10, 0 },
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{ 6, 10, 0 },
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{ 67071, 10, -4 },
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{ 6, 10, 0 },
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{ 49616, 10, -4 },
{ 41254, 10, -4 },
{ 43891, 10, -4 },
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{ 63104, 10, -4 },
{ 54742, 10, -4 },
{ 43583, 10, -4 },
{ 11503, 10, -3 },
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{ 102002, 10, -4 },
{ 115591, 10, -4 },
{ 56407, 10, -4 },
{ 5793, 10, -3 },
{ 49295, 10, -4 },
{ 31226, 10, -4 },
{ 288, 10, -2 },
{ 110839, 10, -4 },
{ 117556, 10, -4 },
{ 11192, 10, -3 },
{ 91359, 10, -4 },
{ 419, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 97519, 10, -4 },
{ 105113, 10, -4 },
{ 109497, 10, -4 },
{ 65728, 10, -4 },
{ 93696, 10, -4 },
{ 238, 10, -2 },
{ 53894, 10, -4 },
{ 5788, 10, -3 },
{ 74683, 10, -4 },
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{ 62687, 10, -4 },
{ 79112, 10, -4 },
{ 66864, 10, -4 },
{ 79987, 10, -4 },
{ 79605, 10, -4 },
{ 70845, 10, -4 },
{ 86527, 10, -4 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 }
},
y {
{ 48634, 10, -4 },
{ 44017, 10, -4 },
{ 34782, 10, -4 },
{ -13118, 10, -4 },
{ -26632, 10, -4 },
{ 39764, 10, -4 },
{ -32235, 10, -4 },
{ 7186, 10, -4 },
{ -24672, 10, -4 },
{ -7313, 10, -4 },
{ -21455, 10, -4 },
{ -47845, 10, -4 },
{ 20628, 10, -4 },
{ 3307, 10, -4 },
{ 29288, 10, -4 },
{ -2137, 10, -4 },
{ 14045, 10, -4 },
{ 19418, 10, -4 },
{ 18663, 10, -4 },
{ 29409, 10, -4 },
{ 4055, 10, -4 },
{ 34026, 10, -4 },
{ 28653, 10, -4 },
{ -3879, 10, -4 },
{ -13118, 10, -4 },
{ -11812, 10, -4 },
{ -20189, 10, -4 },
{ 2863, 10, -4 },
{ -16778, 10, -4 },
{ -24044, 10, -4 },
{ 44772, 10, -4 },
{ -2137, 10, -4 },
{ -19369, 10, -4 },
{ -36291, 10, -4 },
{ -176, 10, -2 },
{ 12863, 10, -4 },
{ -29192, 10, -4 },
{ 2863, 10, -4 },
{ 17863, 10, -4 },
{ 12863, 10, -4 },
{ 53252, 10, -4 },
{ 57504, 10, -4 },
{ -7941, 10, -4 },
{ -14384, 10, -4 },
{ -43362, 10, -4 },
{ -11796, 10, -4 },
{ -9653, 10, -4 },
{ -40774, 10, -4 },
{ -2205, 10, -4 },
{ -5353, 10, -4 },
{ -31115, 10, -4 },
{ 3307, 10, -4 },
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{ -28526, 10, -4 },
{ 11968, 10, -4 },
{ 3307, 10, -4 },
{ -57504, 10, -4 },
{ 20628, 10, -4 },
{ 20628, 10, -4 },
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{ 5628, 10, -4 },
{ 27699, 10, -4 },
{ -16279, 10, -4 },
{ -4032, 10, -4 },
{ 13, 10, -1 },
{ -662, 10, -3 },
{ 3307, 10, -4 },
{ 10714, 10, -4 },
{ 1369, 10, -3 },
{ 2076, 10, -3 },
{ 19472, 10, -4 },
{ 1275, 10, -3 },
{ 26546, 10, -4 },
{ -972, 10, -4 },
{ 609, 10, -3 },
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{ 34381, 10, -4 },
{ 27311, 10, -4 },
{ -104, 10, -4 },
{ -605, 10, -3 },
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{ 45043, 10, -4 },
{ 50966, 10, -4 },
{ 44502, 10, -4 },
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{ -13192, 10, -4 },
{ -42336, 10, -4 },
{ 18689, 10, -4 },
{ 11786, 10, -4 },
{ -34302, 10, -4 },
{ -26608, 10, -4 },
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{ 394, 10, -3 },
{ 22613, 10, -4 },
{ 22613, 10, -4 },
{ 11786, 10, -4 },
{ 18689, 10, -4 },
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{ 54641, 10, -4 },
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{ 60367, 10, -4 },
{ -1835, 10, -4 },
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{ -5235, 10, -4 },
{ -5302, 10, -4 },
{ -39169, 10, -4 },
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{ 1351, 10, -4 },
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{ 3307, 10, -4 },
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{ -63493, 10, -4 },
{ -559, 10, -2 },
{ 18255, 10, -4 },
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{ 20628, 10, -4 },
{ 11704, 10, -4 },
{ 4802, 10, -4 },
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{ 32083, 10, -4 },
{ 32083, 10, -4 },
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{ -8416, 10, -4 },
{ 8812, 10, -4 },
{ 17572, 10, -4 },
{ 17189, 10, -4 },
{ -4, 10, -1 },
{ -2893, 10, -4 },
{ 3307, 10, -4 },
{ 9507, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
17,
20,
22,
24,
25,
28,
29,
30,
34,
43,
48,
53,
56,
60,
63
},
aid2 {
21,
3,
2,
26,
82,
88,
47,
7,
95,
49,
12,
13,
14,
64,
67
}
}
}
}
}
},
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 { 194, 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 14
},
{
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 2
},
{
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 8
},
{
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 '00000371F07E3C020000000000000000000000000000000000003C48
80000000000000000000001E08000820000D3CE180060208030007308842A1D218820000002000
00080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R
)-12-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methy
l-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dio
xa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-p
entone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R
)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-
yl]-1,18-dihydroxy-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-pentone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30
S,32S,35R)-12-[(2R)-1-[(1S,3R,4R
)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,3
0-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-pentone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R
)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-
yl]-1,18-dihydroxy-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-pentone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R
)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]propan-2
-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dio
xa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-p
entone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R
)-12-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methy
l-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dio
xa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-p
entone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-
40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28
-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10
)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-2
6,28-31H2,1-12H3/b15-13+,18-14+,33-19-,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 "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BUROJSBIWGDYCN-QVXCGEACSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 59, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "989.56294335"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C53H84NO14P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "990.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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)OP(=O)(C)C)C)C)O)OC)C)C)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC"
},
{
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 { 202, 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 "989.56294335"
}
},
count {
heavy-atom 69,
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
}
}
}