PC-Compounds ::= {
{
id {
id cid 5284616
},
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
},
element {
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,
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,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
55,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
65,
65,
65
},
aid2 {
19,
38,
21,
85,
23,
33,
28,
29,
28,
110,
33,
34,
40,
44,
53,
41,
49,
131,
52,
65,
56,
27,
35,
41,
16,
17,
18,
66,
19,
67,
68,
20,
69,
70,
22,
71,
72,
21,
73,
21,
74,
75,
76,
23,
24,
77,
25,
78,
79,
80,
81,
34,
82,
83,
28,
30,
42,
84,
32,
33,
86,
40,
31,
39,
87,
31,
88,
89,
90,
91,
36,
92,
93,
43,
37,
94,
95,
37,
96,
97,
98,
99,
102,
103,
104,
44,
100,
101,
41,
105,
106,
107,
45,
46,
108,
47,
109,
111,
112,
113,
48,
114,
50,
51,
49,
54,
52,
118,
115,
116,
117,
57,
119,
56,
120,
121,
122,
123,
124,
125,
126,
56,
58,
60,
127,
61,
128,
59,
129,
130,
62,
63,
132,
133,
134,
135,
64,
136,
64,
137,
138,
139,
140,
141,
142,
143,
144
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
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,
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 15,
above 16,
top 17,
bottom 18,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 21,
bottom 16,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 20,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 18,
top 24,
bottom 23,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 25,
bottom 22,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 28,
top 30,
bottom 42,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 14,
top 32,
bottom 33,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 5,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 31,
bottom 39,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 34,
top 46,
bottom 45,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 9,
top 39,
bottom 47,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 11,
top 52,
bottom 48,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 12,
top 56,
bottom 49,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 56,
top 58,
bottom 60,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 58,
top 62,
bottom 63,
below 132,
parity clockwise,
type tetrahedral
},
planar {
left 46,
ltop 43,
lbottom 114,
right 48,
rtop 54,
rbottom 49,
parity opposite,
type planar
},
planar {
left 47,
ltop 44,
lbottom 50,
right 51,
rtop 119,
rbottom 57,
parity opposite,
type planar
},
planar {
left 57,
ltop 51,
lbottom 128,
right 61,
rtop 136,
rbottom 64,
parity opposite,
type planar
},
planar {
left 62,
ltop 59,
lbottom 137,
right 64,
rtop 141,
rbottom 61,
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
},
conformers {
{
x {
{ 67839, 10, -4 },
{ 85159, 10, -4 },
{ 90811, 10, -4 },
{ 135434, 10, -4 },
{ 116916, 10, -4 },
{ 102055, 10, -4 },
{ 62526, 10, -4 },
{ 130194, 10, -4 },
{ 116377, 10, -4 },
{ 108113, 10, -4 },
{ 231, 10, -2 },
{ 4941, 10, -3 },
{ 31511, 10, -4 },
{ 118113, 10, -4 },
{ 85159, 10, -4 },
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{ 122099, 10, -4 },
{ 114128, 10, -4 },
{ 132879, 10, -4 },
{ 128894, 10, -4 },
{ 122788, 10, -4 },
{ 130759, 10, -4 },
{ 61639, 10, -4 },
{ 67839, 10, -4 },
{ 74039, 10, -4 },
{ 14666, 10, -3 },
{ 145829, 10, -4 },
{ 1371, 10, -2 },
{ 6009, 10, -3 },
{ 123192, 10, -4 },
{ 112144, 10, -4 },
{ 58572, 10, -4 },
{ 50978, 10, -4 },
{ 46594, 10, -4 },
{ 53271, 10, -4 },
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{ 30727, 10, -4 },
{ 100793, 10, -4 },
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{ 1091, 10, -2 },
{ 101154, 10, -4 },
{ 104859, 10, -4 },
{ 42072, 10, -4 },
{ 33972, 10, -4 },
{ 30616, 10, -4 },
{ 43462, 10, -4 },
{ 92133, 10, -4 },
{ 61477, 10, -4 },
{ 53506, 10, -4 },
{ 2, 10, 0 },
{ 66152, 10, -4 },
{ 42631, 10, -4 },
{ 48831, 10, -4 },
{ 55031, 10, -4 },
{ 83472, 10, -4 },
{ 60782, 10, -4 },
{ 77912, 10, -4 },
{ 80181, 10, -4 },
{ 71712, 10, -4 },
{ 74812, 10, -4 },
{ 53569, 10, -4 },
{ 62262, 10, -4 },
{ 61118, 10, -4 }
},
y {
{ -26784, 10, -4 },
{ -36783, 10, -4 },
{ 25274, 10, -4 },
{ -10117, 10, -4 },
{ -3436, 10, -4 },
{ 9963, 10, -4 },
{ 12771, 10, -4 },
{ 1428, 10, -3 },
{ -10269, 10, -4 },
{ 9884, 10, -4 },
{ 11954, 10, -4 },
{ 871, 10, -3 },
{ -10117, 10, -4 },
{ 19883, 10, -4 },
{ -6783, 10, -4 },
{ -11783, 10, -4 },
{ -11783, 10, -4 },
{ 3217, 10, -4 },
{ -21784, 10, -4 },
{ -21783, 10, -4 },
{ -26783, 10, -4 },
{ 10877, 10, -4 },
{ 20274, 10, -4 },
{ 914, 10, -3 },
{ 25274, 10, -4 },
{ 64, 10, -4 },
{ 24883, 10, -4 },
{ -5117, 10, -4 },
{ -20117, 10, -4 },
{ -4981, 10, -4 },
{ -1514, 10, -3 },
{ 34883, 10, -4 },
{ 19883, 10, -4 },
{ 22686, 10, -4 },
{ 24883, 10, -4 },
{ 39883, 10, -4 },
{ 34883, 10, -4 },
{ -36784, 10, -4 },
{ -25117, 10, -4 },
{ 4883, 10, -4 },
{ 9883, 10, -4 },
{ 7774, 10, -4 },
{ 27686, 10, -4 },
{ -20117, 10, -4 },
{ 37345, 10, -4 },
{ 19026, 10, -4 },
{ -25117, 10, -4 },
{ 19026, 10, -4 },
{ 11954, 10, -4 },
{ -35117, 10, -4 },
{ -20117, 10, -4 },
{ 4883, 10, -4 },
{ -6848, 10, -4 },
{ 28264, 10, -4 },
{ -10117, 10, -4 },
{ -5117, 10, -4 },
{ -25117, 10, -4 },
{ -5117, 10, -4 },
{ -10117, 10, -4 },
{ -20117, 10, -4 },
{ -20117, 10, -4 },
{ -20117, 10, -4 },
{ -5117, 10, -4 },
{ -25117, 10, -4 },
{ 2623, 10, -4 },
{ -3683, 10, -4 },
{ -5957, 10, -4 },
{ -1286, 10, -3 },
{ -1286, 10, -3 },
{ -5957, 10, -4 },
{ 1439, 10, -4 },
{ 8397, 10, -4 },
{ -27984, 10, -4 },
{ -27609, 10, -4 },
{ -20706, 10, -4 },
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{ 15246, 10, -4 },
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{ 29133, 10, -4 },
{ -27502, 10, -4 },
{ -6066, 10, -4 },
{ 847, 10, -4 },
{ -20984, 10, -4 },
{ -14102, 10, -4 },
{ 40709, 10, -4 },
{ 33807, 10, -4 },
{ 19057, 10, -4 },
{ 2596, 10, -3 },
{ 44633, 10, -4 },
{ 44633, 10, -4 },
{ 33807, 10, -4 },
{ 40709, 10, -4 },
{ -29866, 10, -4 },
{ -29866, 10, -4 },
{ -36784, 10, -4 },
{ -42984, 10, -4 },
{ -36784, 10, -4 },
{ 3825, 10, -4 },
{ 12554, 10, -4 },
{ 11722, 10, -4 },
{ 3146, 10, -3 },
{ -1656, 10, -3 },
{ 521, 10, -4 },
{ 3895, 10, -3 },
{ 43334, 10, -4 },
{ 3574, 10, -3 },
{ 13656, 10, -4 },
{ -35117, 10, -4 },
{ -41317, 10, -4 },
{ -35117, 10, -4 },
{ 6226, 10, -4 },
{ -13917, 10, -4 },
{ 10964, 10, -4 },
{ -1022, 10, -4 },
{ -4728, 10, -4 },
{ -12674, 10, -4 },
{ 30637, 10, -4 },
{ 33992, 10, -4 },
{ 25892, 10, -4 },
{ -13217, 10, -4 },
{ -31317, 10, -4 },
{ -367, 10, -4 },
{ -367, 10, -4 },
{ 17324, 10, -4 },
{ -3917, 10, -4 },
{ -20117, 10, -4 },
{ -26317, 10, -4 },
{ -20117, 10, -4 },
{ -13917, 10, -4 },
{ -23217, 10, -4 },
{ -10486, 10, -4 },
{ -2017, 10, -4 },
{ 253, 10, -4 },
{ -31317, 10, -4 },
{ -2296, 10, -4 },
{ -1152, 10, -4 },
{ 7541, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
15,
19,
21,
22,
23,
26,
27,
28,
29,
43,
44,
49,
52,
55,
59
},
aid2 {
18,
1,
2,
24,
78,
42,
86,
5,
87,
45,
9,
11,
12,
60,
63
}
}
}
}
}
},
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 { 176, 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 13
},
{
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 3
},
{
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 6
},
{
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 '00000371F07E3C000000000000000000000000000000000000003C48
80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000
00080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000
008000000000000000'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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-meth
yl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyc
lo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2
-yl]-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30
S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3
R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15
,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]he
xatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2
-yl]-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]propa
n-2-yl]-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricy
clo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R
)-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-meth
yl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyc
lo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-3
8-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-
37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)2
4-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,
1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,4
3+,44-,46-,47+,51-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QFJCIRLUMZQUOT-HPLJOQBZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "913.55514157"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C51H79NO13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "914.2"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 5284616"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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)O)C)C)O)OC)C)C)C)OC"
},
{
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]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)O)C)/C)O)OC)C)C)/C)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 { 195, 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 "913.55514157"
}
},
count {
heavy-atom 65,
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
}
}
}