PC-Compounds ::= {
{
id {
id cid 70694563
},
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
},
element {
o,
o,
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,
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,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
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,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
58,
58,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
66,
66,
67,
67,
67,
68,
69,
69
},
aid2 {
22,
40,
36,
52,
41,
51,
40,
51,
56,
52,
53,
58,
54,
60,
57,
123,
58,
64,
59,
129,
59,
60,
67,
61,
132,
62,
138,
63,
139,
65,
140,
66,
141,
68,
142,
69,
143,
22,
23,
30,
37,
28,
29,
24,
34,
70,
25,
35,
42,
32,
33,
71,
27,
31,
36,
40,
28,
38,
72,
39,
31,
46,
73,
32,
74,
75,
76,
77,
78,
79,
41,
47,
48,
39,
80,
81,
44,
82,
83,
45,
84,
85,
86,
87,
43,
88,
89,
90,
44,
91,
92,
93,
94,
45,
49,
50,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
53,
114,
55,
54,
115,
57,
116,
117,
118,
119,
57,
59,
120,
121,
61,
122,
63,
124,
62,
125,
65,
126,
66,
127,
65,
69,
128,
130,
68,
131,
68,
133,
134,
135,
136,
137
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 23,
bottom 30,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 21,
bottom 28,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 24,
bottom 34,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 35,
bottom 25,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 32,
bottom 33,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 27,
top 31,
bottom 36,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 38,
bottom 28,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 22,
top 46,
bottom 31,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 45,
bottom 26,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 3,
top 44,
bottom 33,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 3,
top 53,
bottom 5,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 51,
bottom 54,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 8,
top 57,
bottom 53,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 5,
top 57,
bottom 59,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 54,
bottom 56,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 7,
top 61,
bottom 10,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 63,
bottom 13,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 14,
top 58,
bottom 62,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 15,
top 65,
bottom 61,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 60,
bottom 66,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 10,
top 65,
bottom 69,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 17,
top 62,
bottom 64,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 18,
top 68,
bottom 63,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 19,
top 66,
bottom 67,
below 135,
parity clockwise,
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
},
conformers {
{
x {
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{ 59052, 10, -4 },
{ 77331, 10, -4 },
{ 79055, 10, -4 },
{ 6001, 10, -3 },
{ 67479, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 67945, 10, -4 },
{ 68066, 10, -4 },
{ 76946, 10, -4 },
{ 77071, 10, -4 },
{ 67696, 10, -4 },
{ 67988, 10, -4 },
{ 76668, 10, -4 },
{ 76706, 10, -4 },
{ 59386, 10, -4 },
{ 58446, 10, -4 },
{ 59348, 10, -4 },
{ 58321, 10, -4 },
{ 67565, 10, -4 },
{ 85946, 10, -4 },
{ 86966, 10, -4 },
{ 67788, 10, -4 },
{ 59304, 10, -4 },
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{ 68671, 10, -4 },
{ 6001, 10, -3 },
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{ 94651, 10, -4 },
{ 103312, 10, -4 },
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{ 3403, 10, -3 },
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{ 94651, 10, -4 },
{ 8434, 10, -3 },
{ 60302, 10, -4 },
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{ 52326, 10, -4 },
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{ 9107, 10, -3 },
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{ 93192, 10, -4 },
{ 80702, 10, -4 },
{ 7272, 10, -3 },
{ 47624, 10, -4 },
{ 45388, 10, -4 },
{ 53866, 10, -4 },
{ 57613, 10, -4 },
{ 51366, 10, -4 },
{ 57518, 10, -4 },
{ 57153, 10, -4 },
{ 59357, 10, -4 },
{ 67844, 10, -4 },
{ 96158, 10, -4 },
{ 93888, 10, -4 },
{ 85419, 10, -4 },
{ 95788, 10, -4 },
{ 101989, 10, -4 },
{ 95788, 10, -4 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 53178, 10, -4 },
{ 44744, 10, -4 },
{ 47144, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 100021, 10, -4 },
{ 108681, 10, -4 },
{ 5135, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 103312, 10, -4 },
{ 3732, 10, -3 },
{ 100021, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 2866, 10, -3 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 117341, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 108681, 10, -4 }
},
y {
{ 41839, 10, -4 },
{ 71103, 10, -4 },
{ -23135, 10, -4 },
{ 56937, 10, -4 },
{ -23135, 10, -4 },
{ 86235, 10, -4 },
{ -43135, 10, -4 },
{ -53135, 10, -4 },
{ -43135, 10, -4 },
{ -28135, 10, -4 },
{ -13135, 10, -4 },
{ -28135, 10, -4 },
{ -53135, 10, -4 },
{ -53135, 10, -4 },
{ -43135, 10, -4 },
{ -73135, 10, -4 },
{ -23135, 10, -4 },
{ -83135, 10, -4 },
{ -73135, 10, -4 },
{ -8135, 10, -4 },
{ 25408, 10, -4 },
{ 35823, 10, -4 },
{ 20165, 10, -4 },
{ 9315, 10, -4 },
{ 3854, 10, -4 },
{ 55823, 10, -4 },
{ 50856, 10, -4 },
{ 40857, 10, -4 },
{ 4079, 10, -3 },
{ 20165, 10, -4 },
{ 5079, 10, -3 },
{ 9315, 10, -4 },
{ -7447, 10, -4 },
{ 25408, 10, -4 },
{ 3854, 10, -4 },
{ 66237, 10, -4 },
{ 30441, 10, -4 },
{ 5596, 10, -3 },
{ 35823, 10, -4 },
{ 49838, 10, -4 },
{ -13135, 10, -4 },
{ 14349, 10, -4 },
{ 66376, 10, -4 },
{ -7447, 10, -4 },
{ 7155, 10, -3 },
{ 35756, 10, -4 },
{ -7369, 10, -4 },
{ -16068, 10, -4 },
{ 75036, 10, -4 },
{ 66376, 10, -4 },
{ -28135, 10, -4 },
{ 81102, 10, -4 },
{ -38135, 10, -4 },
{ -43135, 10, -4 },
{ 85968, 10, -4 },
{ -28135, 10, -4 },
{ -38135, 10, -4 },
{ -38135, 10, -4 },
{ -23135, 10, -4 },
{ -58135, 10, -4 },
{ -43135, 10, -4 },
{ -38135, 10, -4 },
{ -68135, 10, -4 },
{ -23135, 10, -4 },
{ -28135, 10, -4 },
{ -73135, 10, -4 },
{ -58135, 10, -4 },
{ -68135, 10, -4 },
{ -13135, 10, -4 },
{ 15972, 10, -4 },
{ -339, 10, -4 },
{ 46635, 10, -4 },
{ 43869, 10, -4 },
{ 26025, 10, -4 },
{ 19174, 10, -4 },
{ 56608, 10, -4 },
{ 4969, 10, -3 },
{ 10447, 10, -4 },
{ 3503, 10, -4 },
{ 19595, 10, -4 },
{ 26539, 10, -4 },
{ 2864, 10, -4 },
{ 9715, 10, -4 },
{ 63045, 10, -4 },
{ 35798, 10, -4 },
{ 33562, 10, -4 },
{ 25084, 10, -4 },
{ 50115, 10, -4 },
{ 56997, 10, -4 },
{ 39006, 10, -4 },
{ -16225, 10, -4 },
{ 8991, 10, -4 },
{ 1747, 10, -3 },
{ 19706, 10, -4 },
{ -13259, 10, -4 },
{ -6315, 10, -4 },
{ 76324, 10, -4 },
{ 76263, 10, -4 },
{ 41114, 10, -4 },
{ 32636, 10, -4 },
{ 30399, 10, -4 },
{ -117, 10, -3 },
{ -7322, 10, -4 },
{ -13569, 10, -4 },
{ -12927, 10, -4 },
{ -21413, 10, -4 },
{ -19209, 10, -4 },
{ 71936, 10, -4 },
{ 80406, 10, -4 },
{ 78136, 10, -4 },
{ 60176, 10, -4 },
{ 66376, 10, -4 },
{ 72576, 10, -4 },
{ -31235, 10, -4 },
{ -44335, 10, -4 },
{ -46235, 10, -4 },
{ 91384, 10, -4 },
{ 88985, 10, -4 },
{ 80552, 10, -4 },
{ -21935, 10, -4 },
{ -35035, 10, -4 },
{ -44335, 10, -4 },
{ -40035, 10, -4 },
{ -51935, 10, -4 },
{ -46235, 10, -4 },
{ -35035, 10, -4 },
{ -74335, 10, -4 },
{ -20035, 10, -4 },
{ -10035, 10, -4 },
{ -21935, 10, -4 },
{ -76235, 10, -4 },
{ -56235, 10, -4 },
{ -52309, 10, -4 },
{ -59212, 10, -4 },
{ -65035, 10, -4 },
{ -7309, 10, -4 },
{ -14212, 10, -4 },
{ -49335, 10, -4 },
{ -79335, 10, -4 },
{ -26235, 10, -4 },
{ -86235, 10, -4 },
{ -70035, 10, -4 },
{ -11235, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
21,
22,
23,
24,
25,
26,
27,
29,
36,
41,
51,
53,
54,
56,
57,
58,
60,
61,
62,
63,
64,
65,
66,
68
},
aid2 {
37,
1,
70,
42,
71,
31,
72,
46,
2,
3,
3,
7,
8,
59,
9,
7,
8,
14,
15,
16,
69,
17,
18,
19
}
}
}
}
}
},
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 { 203, 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 20
},
{
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 9
},
{
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 10
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
D1A24000000000D00000001A00000800000F54B08003020800000600880220D208020000002000
0000080140000811141600210422500005A0000F2003CAECFCCF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)
-19-acetoxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.01,14.
02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-
trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)
-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.01,1
4.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[[(2S,3R,4S,5S,6R)-3
,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihyd
roxy-2-oxanyl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1
S,2R,5R,7S,10S,11R,15S,19S
,20S,23S)-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-
22-oxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S
,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(
2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-
carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)
-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.01,1
4.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydrox
yoxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)
-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxidanylidene-22-oxahexacyclo[1
8.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-
(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-4-[(2S,3R,4S,5R)-
3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)
-19-acetoxy-21-keto-2,6,6,10,17,17,23-heptamethyl-22-oxahexacyclo[18.2.2.01,14
.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihy
droxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C49H74O20/c1-20-15-48-23(16-44(3,4)17-29(48)63-21
(2)51)22-9-10-27-46(7)13-12-28(45(5,6)26(46)11-14-47(27,8)49(20,22)69-43(48)61
)65-42-38(68-41-34(57)32(55)31(54)25(18-50)64-41)36(35(58)37(67-42)39(59)60)66
-40-33(56)30(53)24(52)19-62-40/h9,20,23-38,40-42,50,52-58H,10-19H2,1-8H3,(H,59
,60)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,40-,
41-,42+,46-,47+,48-,49+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OCEOACZZNIMSSM-GZNUJQFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "982.47734475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C49H74O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "983.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CC23C(CC(CC2OC(=O)C)(C)C)C4=CCC5C6(CCC(C(C6CCC5(C14OC3=
O)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C"
},
{
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]1C[C@]23[C@@H](CC(C[C@@H]2OC(=O)C)(C)C)C4=CC[C@@H]5[
C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]14OC3=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](
[C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@
@H]([C@H](O9)CO)O)O)O)C"
},
{
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 { 307, 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 "982.47734475"
}
},
count {
heavy-atom 69,
atom-chiral 24,
atom-chiral-def 24,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}