PC-Compounds ::= {
{
id {
id cid 16153649
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
37,
37,
38,
38,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
82,
82,
83,
83,
83,
84,
84,
84,
85,
86,
87,
88,
89,
89,
89,
90,
90,
90
},
aid2 {
39,
77,
40,
78,
41,
79,
42,
80,
39,
40,
41,
42,
85,
89,
86,
90,
13,
15,
17,
21,
14,
16,
18,
22,
15,
19,
25,
16,
20,
26,
39,
41,
40,
42,
18,
24,
23,
23,
29,
24,
30,
27,
31,
28,
32,
28,
27,
33,
35,
34,
36,
37,
38,
33,
43,
34,
44,
35,
45,
36,
46,
51,
52,
47,
48,
44,
49,
43,
50,
53,
54,
49,
55,
50,
56,
55,
57,
56,
58,
59,
60,
57,
61,
58,
62,
60,
61,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
67,
71,
68,
72,
69,
71,
70,
72,
74,
73,
73,
74,
75,
76,
76,
75,
76,
81,
91,
92,
82,
93,
94,
83,
95,
96,
84,
97,
98,
85,
87,
86,
88,
99,
100,
101,
102,
103,
104,
88,
87,
105,
106,
107,
108,
109,
110,
111,
112
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 13,
top 15,
bottom 17,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 14,
top 16,
bottom 18,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 15,
bottom 19,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 16,
bottom 20,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 13,
bottom 39,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 40,
bottom 14,
below 42,
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
},
conformers {
{
x {
{ 73003, 10, -4 },
{ 111645, 10, -4 },
{ 47066, 10, -4 },
{ 79998, 10, -4 },
{ 57758, 10, -4 },
{ 112453, 10, -4 },
{ 62066, 10, -4 },
{ 89074, 10, -4 },
{ 106262, 10, -4 },
{ 98839, 10, -4 },
{ 70729, 10, -4 },
{ 88328, 10, -4 },
{ 62068, 10, -4 },
{ 97389, 10, -4 },
{ 62066, 10, -4 },
{ 97311, 10, -4 },
{ 79389, 10, -4 },
{ 79389, 10, -4 },
{ 62068, 10, -4 },
{ 97389, 10, -4 },
{ 70889, 10, -4 },
{ 84316, 10, -4 },
{ 70729, 10, -4 },
{ 88328, 10, -4 },
{ 52968, 10, -4 },
{ 104751, 10, -4 },
{ 8077, 10, -3 },
{ 70889, 10, -4 },
{ 52968, 10, -4 },
{ 102749, 10, -4 },
{ 61909, 10, -4 },
{ 92364, 10, -4 },
{ 471, 10, -2 },
{ 110386, 10, -4 },
{ 52888, 10, -4 },
{ 102306, 10, -4 },
{ 89466, 10, -4 },
{ 61909, 10, -4 },
{ 66016, 10, -4 },
{ 105717, 10, -4 },
{ 57066, 10, -4 },
{ 88794, 10, -4 },
{ 52888, 10, -4 },
{ 99229, 10, -4 },
{ 64681, 10, -4 },
{ 77012, 10, -4 },
{ 42579, 10, -4 },
{ 112329, 10, -4 },
{ 74725, 10, -4 },
{ 66858, 10, -4 },
{ 37953, 10, -4 },
{ 117503, 10, -4 },
{ 42754, 10, -4 },
{ 108246, 10, -4 },
{ 44894, 10, -4 },
{ 110142, 10, -4 },
{ 35945, 10, -4 },
{ 118262, 10, -4 },
{ 84962, 10, -4 },
{ 56906, 10, -4 },
{ 35156, 10, -4 },
{ 117176, 10, -4 },
{ 47986, 10, -4 },
{ 99388, 10, -4 },
{ 27387, 10, -4 },
{ 127312, 10, -4 },
{ 56651, 10, -4 },
{ 88581, 10, -4 },
{ 30892, 10, -4 },
{ 117942, 10, -4 },
{ 27112, 10, -4 },
{ 128168, 10, -4 },
{ 37273, 10, -4 },
{ 104728, 10, -4 },
{ 36743, 10, -4 },
{ 2, 10, 0 },
{ 82058, 10, -4 },
{ 114272, 10, -4 },
{ 42066, 10, -4 },
{ 79718, 10, -4 },
{ 91921, 10, -4 },
{ 113233, 10, -4 },
{ 47066, 10, -4 },
{ 70922, 10, -4 },
{ 101223, 10, -4 },
{ 103704, 10, -4 },
{ 96174, 10, -4 },
{ 108672, 10, -4 },
{ 1013, 10, -2 },
{ 103973, 10, -4 },
{ 77576, 10, -4 },
{ 83421, 10, -4 },
{ 119701, 10, -4 },
{ 108093, 10, -4 },
{ 37316, 10, -4 },
{ 37316, 10, -4 },
{ 81675, 10, -4 },
{ 85852, 10, -4 },
{ 52435, 10, -4 },
{ 50166, 10, -4 },
{ 41697, 10, -4 },
{ 67973, 10, -4 },
{ 65468, 10, -4 },
{ 7387, 10, -3 },
{ 9123, 10, -3 },
{ 11354, 10, -3 },
{ 95917, 10, -4 },
{ 98224, 10, -4 },
{ 106683, 10, -4 },
{ 109294, 10, -4 },
{ 107156, 10, -4 },
{ 98653, 10, -4 }
},
y {
{ -2527, 10, -3 },
{ 8315, 10, -4 },
{ -17917, 10, -4 },
{ 21861, 10, -4 },
{ -23941, 10, -4 },
{ 23597, 10, -4 },
{ -26577, 10, -4 },
{ 36613, 10, -4 },
{ -34877, 10, -4 },
{ -523, 10, -3 },
{ -4252, 10, -4 },
{ 16095, 10, -4 },
{ 748, 10, -4 },
{ 10956, 10, -4 },
{ -9256, 10, -4 },
{ 21377, 10, -4 },
{ 748, 10, -4 },
{ 10748, 10, -4 },
{ 10748, 10, -4 },
{ 54, 10, -3 },
{ -14667, 10, -4 },
{ 25187, 10, -4 },
{ 15748, 10, -4 },
{ -4599, 10, -4 },
{ -432, 10, -3 },
{ 18408, 10, -4 },
{ -15738, 10, -4 },
{ 26163, 10, -4 },
{ 15816, 10, -4 },
{ -8269, 10, -4 },
{ -19945, 10, -4 },
{ 31892, 10, -4 },
{ 7796, 10, -4 },
{ -1187, 10, -4 },
{ -14736, 10, -4 },
{ 28593, 10, -4 },
{ -2128, 10, -3 },
{ 31441, 10, -4 },
{ -18301, 10, -4 },
{ 16205, 10, -4 },
{ -17917, 10, -4 },
{ 26617, 10, -4 },
{ 26232, 10, -4 },
{ -17962, 10, -4 },
{ -30046, 10, -4 },
{ 42285, 10, -4 },
{ -14974, 10, -4 },
{ 25564, 10, -4 },
{ -33021, 10, -4 },
{ 40487, 10, -4 },
{ 3035, 10, -4 },
{ 6493, 10, -4 },
{ 28882, 10, -4 },
{ -22638, 10, -4 },
{ -25128, 10, -4 },
{ 35877, 10, -4 },
{ -7079, 10, -4 },
{ 16936, 10, -4 },
{ -32034, 10, -4 },
{ 43559, 10, -4 },
{ 21672, 10, -4 },
{ -178, 10, -2 },
{ -35132, 10, -4 },
{ 37596, 10, -4 },
{ -1255, 10, -3 },
{ 22039, 10, -4 },
{ -41011, 10, -4 },
{ 38938, 10, -4 },
{ 12313, 10, -4 },
{ -6236, 10, -4 },
{ -22703, 10, -4 },
{ 32394, 10, -4 },
{ 41319, 10, -4 },
{ -33199, 10, -4 },
{ -29148, 10, -4 },
{ -4223, 10, -4 },
{ -29197, 10, -4 },
{ -1198, 10, -4 },
{ -9256, 10, -4 },
{ 11865, 10, -4 },
{ -29536, 10, -4 },
{ -11013, 10, -4 },
{ -596, 10, -4 },
{ 7109, 10, -4 },
{ -26239, 10, -4 },
{ -13967, 10, -4 },
{ -20511, 10, -4 },
{ -19765, 10, -4 },
{ -43559, 10, -4 },
{ 3352, 10, -4 },
{ -33482, 10, -4 },
{ -23149, 10, -4 },
{ -4193, 10, -4 },
{ -1706, 10, -4 },
{ -5271, 10, -4 },
{ -13242, 10, -4 },
{ 5982, 10, -4 },
{ 1277, 10, -3 },
{ -3696, 10, -4 },
{ 4773, 10, -4 },
{ 2504, 10, -4 },
{ 12563, 10, -4 },
{ 416, 10, -3 },
{ 1655, 10, -4 },
{ -1677, 10, -3 },
{ -23604, 10, -4 },
{ -40483, 10, -4 },
{ -48943, 10, -4 },
{ -46636, 10, -4 },
{ 169, 10, -4 },
{ 8672, 10, -4 },
{ 6535, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
37,
37,
38,
38,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
81,
81,
82,
82,
85,
86
},
aid2 {
21,
22,
25,
26,
41,
42,
18,
24,
23,
23,
29,
24,
30,
27,
31,
28,
32,
28,
27,
33,
35,
34,
36,
37,
38,
33,
43,
34,
44,
35,
45,
36,
46,
51,
52,
47,
48,
44,
49,
43,
50,
53,
54,
49,
55,
50,
56,
55,
57,
56,
58,
59,
60,
57,
61,
58,
62,
60,
61,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
67,
71,
68,
72,
69,
71,
70,
72,
74,
73,
73,
74,
75,
76,
76,
75,
76,
85,
87,
86,
88,
88,
87
}
}
}
}
}
},
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 { 617, 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 10
},
{
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 0
},
{
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 8
},
{
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 '00000371E07C3C000000000000000000000018300001020408103040
81020408000000010000001A00000000000E04A09802320E80000400880220D208000208002020
000088010608880C27368C311A82302025E01108A807C8C8F08FC1000100000800008200020000
100000000000000000'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 "diethyl
(5R,65S)-70,72-dimethoxy-4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,
14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,
36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,4
6.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptacon
ta-1(71),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(3
1),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69,72-hent
riacontaene-5,65-dicarboxylate"
},
{
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 "(5R,65S)-70,72-dimethoxy-4,66-dioxo-3,67-dioxapentatriacon
tacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39
.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.
025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.0
56,74]tetraheptaconta-1(71),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19
(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(5
8),56,62,69,72-hentriacontaene-5,65-dicarboxylic acid diethyl 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 "diethyl
(5R,65S)-70,72-dimethoxy-4,66-dioxo-3,67-dioxapentatriacontacyc
lo[67.2.2.111,14.05,47.06,47.06,51
.07,53.08,45.09,55.010,44.012
,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.021,63.0<
SUP>22,34.023,31.024,64.024,65.025
,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.0<
SUP>52,60.054,58.056,74]tetraheptaconta-1(71),7(53
),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),
28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69,72-hentriacontaene-5
,65-dicarboxylate"
},
{
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 "diethyl
(5R,65S)-70,72-dimethoxy-4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,
14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,
36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,4
6.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptacon
ta-1(71),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(3
1),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69,72-hent
riacontaene-5,65-dicarboxylate"
},
{
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 "diethyl
(5R,65S)-70,72-dimethoxy-4,66-bis(oxidanylidene)-3,67-dioxapentatriacontacycl
o[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,3
7.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30
.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]
tetraheptaconta-1(71),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),2
0(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,
62,69,72-hentriacontaene-5,65-dicarboxylate"
},
{
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 "(5R,65S)-4,66-diketo-70,72-dimethoxy-3,67-dioxapentatriaco
ntacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,3
9.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65
.025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.
056,74]tetraheptaconta-1(71),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),1
9(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(
58),56,62,69,72-hentriacontaene-5,65-dicarboxylic acid diethyl 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/C80H22O10/c1-5-87-71(81)79-73(83)89-9-11-7-14(86-
4)12(8-13(11)85-3)10-90-74(84)80(72(82)88-6-2)76-64-52-44-36-28-20-15-16-18-21
-25-19(16)27-23-17(15)22-26(20)38(44)46-40-29(22)33-31(23)41-35(27)43-37(25)45
-39-30(21)34-32(24(18)28)42(36)56(64)58-48(34)49(39)59-62(68(58)76)69-70-61-60
(66(54(46)52)78(70,76)80)50(40)47(33)57-55(41)63-51(43)53(45)65(59)77(69,79)75
(63,79)67(57)61/h7-8H,5-6,9-10H2,1-4H3/t75?,76?,77?,78?,79-,80+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MDNFOUKMFCBPNG-XQCRBRNWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 152, 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 "1142.12129689"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C80H22O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1143.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C12C(=O)OCC3=CC(=C(COC(=O)C4(C56C47C8=C9C4=C%10C%1
1=C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%
10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C
(=O)OCC)C=C3OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)[C@@]12C(=O)OCC3=CC(=C(COC(=O)[C@]4(C56C47C8=C9C4=
C%10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C21C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6
C4=C8C%10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=
C4%12)C(=O)OCC)C=C3OC)OC"
},
{
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 { 124, 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 "1142.12129689"
}
},
count {
heavy-atom 90,
atom-chiral 6,
atom-chiral-def 2,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}