PC-Compounds ::= {
{
id {
id cid 70688333
},
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
},
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,
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,
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,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
58,
58,
59,
59,
60,
60,
60,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
66,
67,
68,
68,
68
},
aid2 {
26,
45,
41,
51,
46,
112,
45,
49,
114,
51,
54,
52,
56,
53,
120,
55,
121,
56,
60,
57,
125,
57,
58,
63,
59,
130,
61,
131,
63,
66,
62,
134,
64,
137,
65,
141,
67,
142,
22,
23,
30,
36,
26,
28,
39,
24,
34,
69,
25,
35,
42,
31,
33,
70,
32,
71,
29,
32,
40,
45,
29,
37,
38,
72,
31,
73,
74,
75,
76,
77,
78,
41,
47,
48,
37,
79,
80,
43,
81,
82,
83,
84,
85,
86,
44,
87,
88,
89,
90,
91,
46,
92,
93,
43,
94,
95,
96,
97,
98,
99,
46,
49,
50,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
52,
113,
53,
115,
55,
116,
55,
57,
117,
118,
58,
119,
59,
122,
61,
123,
61,
62,
124,
126,
127,
128,
64,
129,
65,
132,
67,
133,
67,
68,
135,
136,
138,
139,
140
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 23,
bottom 30,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 28,
bottom 26,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 24,
bottom 34,
below 69,
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 31,
bottom 33,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 22,
bottom 32,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 29,
top 32,
bottom 40,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 38,
bottom 28,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 2,
top 43,
bottom 33,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 38,
top 49,
bottom 46,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 3,
top 40,
bottom 44,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 2,
top 52,
bottom 6,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 51,
bottom 53,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 8,
top 55,
bottom 52,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 6,
top 55,
bottom 57,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 9,
top 53,
bottom 54,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 58,
bottom 10,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 13,
top 56,
bottom 59,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 61,
bottom 58,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 10,
top 61,
bottom 62,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 15,
top 59,
bottom 60,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 13,
top 64,
bottom 16,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 18,
top 63,
bottom 65,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 19,
top 64,
bottom 67,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 16,
top 68,
bottom 67,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 20,
top 66,
bottom 65,
below 136,
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,
134,
135,
136,
137,
138,
139,
140,
141,
142
},
conformers {
{
x {
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{ 77331, 10, -4 },
{ 161778, 10, -4 },
{ 164948, 10, -4 },
{ 139669, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
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{ 77331, 10, -4 },
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{ 115022, 10, -4 },
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{ 140817, 10, -4 },
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{ 114939, 10, -4 },
{ 142439, 10, -4 },
{ 958, 10, -2 },
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{ 99402, 10, -4 },
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{ 79922, 10, -4 },
{ 153127, 10, -4 },
{ 95522, 10, -4 },
{ 104008, 10, -4 },
{ 106212, 10, -4 },
{ 85474, 10, -4 },
{ 87809, 10, -4 },
{ 9626, 10, -3 },
{ 152712, 10, -4 },
{ 150363, 10, -4 },
{ 141661, 10, -4 },
{ 132899, 10, -4 },
{ 133226, 10, -4 },
{ 167812, 10, -4 },
{ 68671, 10, -4 },
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{ 54641, 10, -4 },
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{ 3732, 10, -3 },
{ 4269, 10, -3 },
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{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 3959, 10, -3 },
{ 3732, 10, -3 },
{ 4579, 10, -3 },
{ 77331, 10, -4 },
{ 54641, 10, -4 }
},
y {
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{ -2368, 10, -4 },
{ 57793, 10, -4 },
{ 23964, 10, -4 },
{ 69423, 10, -4 },
{ 12632, 10, -4 },
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{ 17632, 10, -4 },
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{ -47368, 10, -4 },
{ -2368, 10, -4 },
{ -42368, 10, -4 },
{ -62368, 10, -4 },
{ -72368, 10, -4 },
{ 13775, 10, -4 },
{ 19087, 10, -4 },
{ 18949, 10, -4 },
{ 13633, 10, -4 },
{ 2783, 10, -4 },
{ 12822, 10, -4 },
{ 33029, 10, -4 },
{ 29087, 10, -4 },
{ 35292, 10, -4 },
{ 2927, 10, -4 },
{ -2606, 10, -4 },
{ 24527, 10, -4 },
{ -2981, 10, -4 },
{ 29365, 10, -4 },
{ 19471, 10, -4 },
{ 13825, 10, -4 },
{ 34468, 10, -4 },
{ 45209, 10, -4 },
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{ 23632, 10, -4 },
{ 13934, 10, -4 },
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{ 50515, 10, -4 },
{ -11602, 10, -4 },
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{ 59674, 10, -4 },
{ 2632, 10, -4 },
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{ 27632, 10, -4 },
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{ -57368, 10, -4 },
{ -57368, 10, -4 },
{ -62368, 10, -4 },
{ -62368, 10, -4 },
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{ 5178, 10, -4 },
{ 37215, 10, -4 },
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{ 4106, 10, -4 },
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{ 23441, 10, -4 },
{ 3521, 10, -3 },
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{ 24153, 10, -4 },
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{ 11846, 10, -4 },
{ 3885, 10, -4 },
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{ 35523, 10, -4 },
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{ 5742, 10, -4 },
{ 23609, 10, -4 },
{ 29832, 10, -4 },
{ 23656, 10, -4 },
{ 19779, 10, -4 },
{ 12896, 10, -4 },
{ 5645, 10, -3 },
{ -14744, 10, -4 },
{ -16948, 10, -4 },
{ -8461, 10, -4 },
{ -8621, 10, -4 },
{ -17072, 10, -4 },
{ -14738, 10, -4 },
{ 60213, 10, -4 },
{ 6783, 10, -3 },
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{ 55129, 10, -4 },
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{ -75468, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
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-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
21,
22,
23,
24,
25,
26,
27,
29,
41,
44,
46,
51,
52,
53,
54,
55,
56,
58,
59,
60,
61,
63,
64,
65,
66,
67
},
aid2 {
36,
39,
69,
42,
70,
71,
40,
72,
2,
50,
3,
2,
7,
8,
57,
9,
7,
13,
14,
62,
15,
13,
18,
19,
68,
20
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 197, 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 "2021.05.07"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000000000001200000003468
D1820480000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005E0000F0003CAECFCCF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]
oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19
R,20S,21R)-3-hydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-o
xahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydro
pyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hyd
roxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxa
nyl]oxy]-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3-hydroxy
-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.0
1,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2<
I>S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethy
l)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m
ethyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S
,21R)-3-hydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22
-oxahexacyclo[19.2.1.01,6.07,20.010,19.0
11,16]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl
]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3-hydroxy-4-(
hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.
07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,
21R)-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-3-oxidanyl-23-oxidanylidene
-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-5-[(
2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxid
anyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-car
boxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methy
lol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tet
rahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,2
1R)-3-hydroxy-23-keto-4,11,15,15,19,20-hexamethyl-4-methylol-22-oxahexacyclo[1
9.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-2-carbo
xylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C48H74O20/c1-19-28(52)30(54)34(58)39(62-19)67-36-
31(55)29(53)22(17-49)63-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)64-26-11-
12-45(5)23(43(26,2)3)10-13-46(6)24(45)9-8-20-21-14-44(4,18-50)25(51)15-48(21)1
6-27(47(20,46)7)65-42(48)61/h8,19,21-37,39-41,49-58H,9-18H2,1-7H3,(H,59,60)/t1
9-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-
,41+,44-,45-,46+,47-,48-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NOTJQSJWLYNGGC-VIAGKSQISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "970.47734475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H74O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "971.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC
6(C5CC=C7C6(C8CC9(C7CC(C(C9)O)(C)CO)C(=O)O8)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([
C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C
@@]6([C@@H]5CC=C7[C@]6([C@H]8C[C@@]9([C@H]7C[C@@]([C@H](C9)O)(C)CO)C(=O)O8)C)C
)C)C(=O)O)O)O)CO)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 321, 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 "970.47734475"
}
},
count {
heavy-atom 68,
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
}
}
}