PC-Compounds ::= {
{
id {
id cid 66553432
},
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,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164
},
element {
o,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
66,
67,
68,
68,
69,
69,
69,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
76,
77,
78,
78
},
aid2 {
41,
55,
39,
119,
52,
55,
58,
56,
60,
57,
62,
59,
132,
60,
66,
61,
138,
62,
69,
61,
63,
143,
64,
73,
65,
146,
67,
149,
68,
151,
70,
152,
71,
154,
73,
76,
72,
155,
74,
159,
75,
162,
77,
163,
78,
164,
26,
28,
30,
40,
27,
35,
79,
29,
36,
42,
33,
37,
45,
31,
32,
80,
31,
81,
82,
83,
84,
41,
49,
50,
34,
43,
38,
46,
85,
43,
86,
87,
44,
88,
89,
39,
90,
91,
39,
47,
52,
92,
93,
94,
95,
44,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
48,
106,
107,
51,
108,
109,
51,
53,
54,
110,
111,
112,
113,
114,
115,
116,
117,
118,
120,
121,
122,
123,
124,
125,
56,
126,
57,
127,
59,
128,
59,
61,
129,
130,
63,
131,
64,
133,
65,
134,
68,
135,
67,
136,
67,
71,
137,
139,
70,
140,
70,
72,
141,
142,
144,
145,
147,
148,
74,
150,
75,
153,
77,
156,
77,
78,
157,
158,
160,
161
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 26,
top 30,
bottom 28,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 35,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 36,
bottom 29,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 33,
bottom 37,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 31,
bottom 32,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 33,
top 38,
bottom 46,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 34,
top 39,
bottom 47,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 2,
top 38,
bottom 37,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 1,
top 44,
bottom 32,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 1,
top 56,
bottom 4,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 5,
top 55,
bottom 57,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 59,
bottom 56,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 4,
top 59,
bottom 61,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 57,
bottom 58,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 5,
top 63,
bottom 8,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 6,
top 64,
bottom 10,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 12,
top 60,
bottom 65,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 13,
top 62,
bottom 68,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 14,
top 67,
bottom 63,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 8,
top 67,
bottom 71,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 15,
top 66,
bottom 65,
below 139,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 16,
top 70,
bottom 64,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 10,
top 70,
bottom 72,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 17,
top 69,
bottom 68,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 13,
top 74,
bottom 19,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 21,
top 73,
bottom 75,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 22,
top 77,
bottom 74,
below 156,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 19,
top 77,
bottom 78,
below 157,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 23,
top 75,
bottom 76,
below 158,
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,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 49238, 10, -4 },
{ 59793, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 6832, 10, -3 },
{ 76961, 10, -4 },
{ 77082, 10, -4 },
{ 68359, 10, -4 },
{ 68081, 10, -4 },
{ 59201, 10, -4 },
{ 5908, 10, -3 },
{ 67956, 10, -4 },
{ 77038, 10, -4 },
{ 77239, 10, -4 },
{ 85641, 10, -4 },
{ 86581, 10, -4 },
{ 59278, 10, -4 },
{ 68279, 10, -4 },
{ 59238, 10, -4 },
{ 58479, 10, -4 },
{ 77331, 10, -4 },
{ 85723, 10, -4 },
{ 85679, 10, -4 },
{ 86706, 10, -4 },
{ 58504, 10, -4 },
{ 86778, 10, -4 },
{ 68237, 10, -4 },
{ 86987, 10, -4 },
{ 57956, 10, -4 },
{ 62889, 10, -4 },
{ 77654, 10, -4 },
{ 59677, 10, -4 },
{ 9212, 10, -3 },
{ 96986, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 84339, 10, -4 },
{ 60687, 10, -4 },
{ 57178, 10, -4 },
{ 5308, 10, -3 },
{ 52984, 10, -4 },
{ 56922, 10, -4 },
{ 845, 10, -2 },
{ 87739, 10, -4 },
{ 91751, 10, -4 },
{ 92701, 10, -4 },
{ 88604, 10, -4 },
{ 53166, 10, -4 },
{ 5721, 10, -3 },
{ 57645, 10, -4 },
{ 59579, 10, -4 },
{ 52377, 10, -4 },
{ 57379, 10, -4 },
{ 82706, 10, -4 },
{ 88843, 10, -4 },
{ 9108, 10, -3 },
{ 82602, 10, -4 },
{ 9106, 10, -3 },
{ 88864, 10, -4 },
{ 92802, 10, -4 },
{ 57451, 10, -4 },
{ 52394, 10, -4 },
{ 59557, 10, -4 },
{ 88756, 10, -4 },
{ 92906, 10, -4 },
{ 66124, 10, -4 },
{ 62133, 10, -4 },
{ 58004, 10, -4 },
{ 51756, 10, -4 },
{ 57908, 10, -4 },
{ 57544, 10, -4 },
{ 59748, 10, -4 },
{ 68234, 10, -4 },
{ 81682, 10, -4 },
{ 737, 10, -2 },
{ 53478, 10, -4 },
{ 46138, 10, -4 },
{ 97441, 10, -4 },
{ 95303, 10, -4 },
{ 86799, 10, -4 },
{ 96891, 10, -4 },
{ 103185, 10, -4 },
{ 97082, 10, -4 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 100021, 10, -4 },
{ 5135, 10, -3 },
{ 108681, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 103312, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 117341, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 117341, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 108681, 10, -4 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -1941, 10, -4 },
{ 7058, 10, -3 },
{ 90853, 10, -4 },
{ -1941, 10, -4 },
{ -21941, 10, -4 },
{ -31941, 10, -4 },
{ -21941, 10, -4 },
{ -6941, 10, -4 },
{ 8059, 10, -4 },
{ -31941, 10, -4 },
{ -6941, 10, -4 },
{ -31941, 10, -4 },
{ -51941, 10, -4 },
{ -21941, 10, -4 },
{ -1941, 10, -4 },
{ -61941, 10, -4 },
{ -51941, 10, -4 },
{ 13059, 10, -4 },
{ -66941, 10, -4 },
{ -21941, 10, -4 },
{ -61941, 10, -4 },
{ -81941, 10, -4 },
{ -91941, 10, -4 },
{ -76941, 10, -4 },
{ 45061, 10, -4 },
{ 40028, 10, -4 },
{ 29612, 10, -4 },
{ 55061, 10, -4 },
{ 24369, 10, -4 },
{ 40028, 10, -4 },
{ 29612, 10, -4 },
{ 1352, 10, -3 },
{ 60027, 10, -4 },
{ 70442, 10, -4 },
{ 44994, 10, -4 },
{ 24369, 10, -4 },
{ 60164, 10, -4 },
{ 75754, 10, -4 },
{ 7058, 10, -3 },
{ 46835, 10, -4 },
{ 8059, 10, -4 },
{ 34645, 10, -4 },
{ 54994, 10, -4 },
{ 1352, 10, -3 },
{ 53363, 10, -4 },
{ 75611, 10, -4 },
{ 86604, 10, -4 },
{ 86459, 10, -4 },
{ 13597, 10, -4 },
{ 4898, 10, -4 },
{ 91992, 10, -4 },
{ 80854, 10, -4 },
{ 95041, 10, -4 },
{ 86305, 10, -4 },
{ -6941, 10, -4 },
{ -16941, 10, -4 },
{ -21941, 10, -4 },
{ -6941, 10, -4 },
{ -16941, 10, -4 },
{ -16941, 10, -4 },
{ -1941, 10, -4 },
{ -36941, 10, -4 },
{ -21941, 10, -4 },
{ -46941, 10, -4 },
{ -16941, 10, -4 },
{ -1941, 10, -4 },
{ -6941, 10, -4 },
{ -51941, 10, -4 },
{ -36941, 10, -4 },
{ -46941, 10, -4 },
{ 8059, 10, -4 },
{ -31941, 10, -4 },
{ -61941, 10, -4 },
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style {
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aid1 {
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},
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",
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software "Cactvs",
source "xemistry.com",
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},
value fval { 218, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 24
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.6.11",
software "Cactvs",
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release "2019.06.18"
},
value ival 14
},
{
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 13
},
{
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
D1A20000000000C00000001A00000800000F14B08003020800000600880228D288020000002000
0000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000
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},
{
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-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12
,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-
(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahyd
ropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-
trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxy
lic 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-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12
,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6
-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxa
nyl]oxy]-2-oxanyl]oxy]-3-hydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)-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-[[(3
S,4aR,6aR,6bS,8R,8a
R,12aS,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3
,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]o
xy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hy
droxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trih
ydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12
,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-
(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-y
l]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyme
thyl)oxan-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-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8a-methanoyl-4,4,6a,6b,11,11,14b-heptamethyl-8-oxidanyl-1,2,3,4a,5,6,7,8,9,1
0,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-6-(hydroxyme
thyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-
4,5-bis(oxidanyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri
s(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-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-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12
,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-
methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]
oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-
methylol-tetrahydropyran-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/C54H86O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-
28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46
-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33
(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,21,23-43,45-48,55
-57,59-68H,9-20H2,1-7H3,(H,69,70)/t23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-
,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,45-,46-,47-,48+,51-,52+,53+,54+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XTUWFCIXXDFPMI-VTKJNYOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 7, 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 "1118.55090361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C54H86O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1119.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C
(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C
O)O)O)O)C)C=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@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]
([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C
(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([
C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O"
},
{
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 { 391, 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 "1118.55090361"
}
},
count {
heavy-atom 78,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}