PC-Compounds ::= {
{
id {
id cid 70692696
},
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,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
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,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
64,
65,
65,
65,
66,
67,
67,
69,
69,
69,
70,
70,
71,
71,
72,
73,
73,
73,
74,
75,
76,
76,
77,
77,
78,
78,
79,
79,
79,
80,
80,
81,
81,
81,
82,
82,
83,
83,
83,
84,
84,
84
},
aid2 {
39,
123,
41,
55,
45,
57,
49,
56,
50,
130,
51,
132,
55,
61,
56,
65,
58,
67,
57,
59,
145,
60,
147,
63,
72,
64,
151,
66,
75,
67,
73,
68,
155,
68,
70,
157,
71,
160,
72,
74,
161,
75,
76,
169,
26,
28,
30,
40,
27,
37,
85,
29,
38,
44,
31,
36,
46,
34,
35,
86,
34,
87,
88,
32,
42,
33,
43,
89,
39,
45,
50,
90,
91,
41,
51,
52,
39,
92,
93,
42,
94,
95,
47,
96,
97,
98,
99,
100,
101,
47,
102,
103,
48,
104,
105,
106,
107,
108,
49,
109,
110,
111,
112,
113,
114,
49,
53,
54,
115,
116,
117,
118,
119,
120,
121,
122,
124,
125,
126,
127,
128,
129,
58,
131,
59,
133,
62,
60,
134,
63,
135,
64,
136,
64,
68,
137,
138,
139,
140,
66,
141,
142,
66,
69,
143,
144,
70,
146,
148,
149,
150,
71,
152,
74,
153,
77,
74,
76,
154,
156,
78,
158,
159,
79,
80,
81,
82,
162,
163,
164,
83,
165,
166,
167,
168,
84,
170,
171,
172,
173,
174,
175,
176
},
order {
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,
double,
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,
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,
double,
single,
double,
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 37,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 38,
bottom 29,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 31,
bottom 36,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 34,
bottom 35,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 33,
bottom 43,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 39,
bottom 45,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 29,
top 51,
bottom 41,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 33,
bottom 36,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 2,
top 47,
bottom 35,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 3,
top 49,
bottom 33,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 4,
top 45,
bottom 48,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 2,
top 58,
bottom 7,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 4,
top 59,
bottom 8,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 9,
top 55,
bottom 60,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 11,
top 56,
bottom 63,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 12,
top 64,
bottom 58,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 64,
bottom 68,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 13,
top 66,
bottom 59,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 14,
top 60,
bottom 61,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 8,
top 66,
bottom 69,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 15,
top 65,
bottom 63,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 70,
bottom 16,
below 146,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 19,
top 67,
bottom 71,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 20,
top 74,
bottom 70,
below 153,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 16,
top 74,
bottom 76,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 22,
top 71,
bottom 73,
below 156,
parity clockwise,
type tetrahedral
},
planar {
left 77,
ltop 72,
lbottom 79,
right 80,
rtop 83,
rbottom 165,
parity same,
type planar
},
planar {
left 78,
ltop 75,
lbottom 81,
right 82,
rtop 84,
rbottom 170,
parity same,
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,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176
},
conformers {
{
x {
{ 96763, 10, -4 },
{ 68671, 10, -4 },
{ 87612, 10, -4 },
{ 6827, 10, -3 },
{ 80533, 10, -4 },
{ 93112, 10, -4 },
{ 5135, 10, -3 },
{ 8559, 10, -3 },
{ 68671, 10, -4 },
{ 103437, 10, -4 },
{ 68116, 10, -4 },
{ 5135, 10, -3 },
{ 85359, 10, -4 },
{ 3403, 10, -3 },
{ 102756, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 102679, 10, -4 },
{ 68671, 10, -4 },
{ 111531, 10, -4 },
{ 5135, 10, -3 },
{ 77681, 10, -4 },
{ 6904, 10, -3 },
{ 6892, 10, -3 },
{ 77643, 10, -4 },
{ 7792, 10, -3 },
{ 86801, 10, -4 },
{ 68963, 10, -4 },
{ 68762, 10, -4 },
{ 77722, 10, -4 },
{ 86921, 10, -4 },
{ 78046, 10, -4 },
{ 86723, 10, -4 },
{ 60361, 10, -4 },
{ 59421, 10, -4 },
{ 86763, 10, -4 },
{ 87522, 10, -4 },
{ 68671, 10, -4 },
{ 60322, 10, -4 },
{ 59223, 10, -4 },
{ 60279, 10, -4 },
{ 77764, 10, -4 },
{ 87497, 10, -4 },
{ 59295, 10, -4 },
{ 59014, 10, -4 },
{ 68347, 10, -4 },
{ 84061, 10, -4 },
{ 88046, 10, -4 },
{ 83113, 10, -4 },
{ 49015, 10, -4 },
{ 53881, 10, -4 },
{ 6001, 10, -3 },
{ 76892, 10, -4 },
{ 97009, 10, -4 },
{ 6001, 10, -3 },
{ 76814, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 10467, 10, -3 },
{ 85436, 10, -4 },
{ 4269, 10, -3 },
{ 94212, 10, -4 },
{ 94134, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 10291, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 9398, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 111454, 10, -4 },
{ 5135, 10, -3 },
{ 93903, 10, -4 },
{ 120076, 10, -4 },
{ 85205, 10, -4 },
{ 102525, 10, -4 },
{ 119999, 10, -4 },
{ 128774, 10, -4 },
{ 111223, 10, -4 },
{ 128851, 10, -4 },
{ 76385, 10, -4 },
{ 85314, 10, -4 },
{ 92921, 10, -4 },
{ 88824, 10, -4 },
{ 61502, 10, -4 },
{ 89079, 10, -4 },
{ 93017, 10, -4 },
{ 88791, 10, -4 },
{ 92836, 10, -4 },
{ 54251, 10, -4 },
{ 58263, 10, -4 },
{ 57398, 10, -4 },
{ 533, 10, -2 },
{ 88356, 10, -4 },
{ 88623, 10, -4 },
{ 93624, 10, -4 },
{ 86422, 10, -4 },
{ 74046, 10, -4 },
{ 54941, 10, -4 },
{ 53095, 10, -4 },
{ 57246, 10, -4 },
{ 634, 10, -2 },
{ 54922, 10, -4 },
{ 57158, 10, -4 },
{ 78829, 10, -4 },
{ 86444, 10, -4 },
{ 93607, 10, -4 },
{ 8855, 10, -3 },
{ 53199, 10, -4 },
{ 57137, 10, -4 },
{ 73698, 10, -4 },
{ 88101, 10, -4 },
{ 89395, 10, -4 },
{ 93855, 10, -4 },
{ 86922, 10, -4 },
{ 77767, 10, -4 },
{ 86254, 10, -4 },
{ 88458, 10, -4 },
{ 99863, 10, -4 },
{ 4892, 10, -3 },
{ 42816, 10, -4 },
{ 49111, 10, -4 },
{ 59202, 10, -4 },
{ 50699, 10, -4 },
{ 4856, 10, -3 },
{ 74415, 10, -4 },
{ 6001, 10, -3 },
{ 99312, 10, -4 },
{ 76939, 10, -4 },
{ 6001, 10, -3 },
{ 76767, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 108655, 10, -4 },
{ 109419, 10, -4 },
{ 100684, 10, -4 },
{ 90781, 10, -4 },
{ 3732, 10, -3 },
{ 94259, 10, -4 },
{ 99528, 10, -4 },
{ 68068, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 99852, 10, -4 },
{ 108303, 10, -4 },
{ 105969, 10, -4 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 9136, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 85991, 10, -4 },
{ 7404, 10, -3 },
{ 88263, 10, -4 },
{ 79812, 10, -4 },
{ 82146, 10, -4 },
{ 102477, 10, -4 },
{ 126199, 10, -4 },
{ 119951, 10, -4 },
{ 113799, 10, -4 },
{ 45981, 10, -4 },
{ 13412, 10, -3 },
{ 108165, 10, -4 },
{ 116616, 10, -4 },
{ 114282, 10, -4 },
{ 122652, 10, -4 },
{ 128899, 10, -4 },
{ 135051, 10, -4 }
},
y {
{ 23872, 10, -4 },
{ -48649, 10, -4 },
{ 41632, 10, -4 },
{ 55284, 10, -4 },
{ 46137, 10, -4 },
{ -41733, 10, -4 },
{ -48649, 10, -4 },
{ 55418, 10, -4 },
{ -68649, 10, -4 },
{ 30551, 10, -4 },
{ 75284, 10, -4 },
{ -78649, 10, -4 },
{ 85417, 10, -4 },
{ -68649, 10, -4 },
{ 7555, 10, -3 },
{ -83649, 10, -4 },
{ -53649, 10, -4 },
{ -38649, 10, -4 },
{ -78649, 10, -4 },
{ -98649, 10, -4 },
{ 8555, 10, -3 },
{ -108649, 10, -4 },
{ 60618, 10, -4 },
{ -108649, 10, -4 },
{ -1647, 10, -4 },
{ -6681, 10, -4 },
{ -17096, 10, -4 },
{ 8353, 10, -4 },
{ -22339, 10, -4 },
{ -6681, 10, -4 },
{ 13319, 10, -4 },
{ 23734, 10, -4 },
{ 29046, 10, -4 },
{ -17096, 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
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{
urn {
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},
value fval { 254, 10, 1 }
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{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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},
value ival 24
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urn {
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},
value ival 11
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{
urn {
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},
value ival 18
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{
urn {
label "Fingerprint",
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datatype fingerprint,
parameters "extended 2",
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software "Cactvs",
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release "2019.06.18"
},
value binary '00000371F07C3E000000000000000000000000000000000000003468
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},
{
urn {
label "IUPAC Name",
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software "LexiChem",
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release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-9-acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3
-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]tetrahydropyran-2-yl]ox
y-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahy
dropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro
xymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
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},
value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[[(2S,3R,4R,5S,6R
)-3-hydroxy-6-methyl-4,5-bis[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-4,6a
,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropic
en-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet
hyl)-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,4S,4aR,6aR,6bS,8R
,8aR,9R,10R,12aS,14aR<
/I>,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-1
0-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-
bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11
,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a
-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S
,5S,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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)
-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b
,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-
3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)
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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-9-acetyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1
0-[(2S,3R,4R,5S,6R)-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]-3-oxidanyl-
oxan-2-yl]oxy-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropic
en-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-
yl]oxy-3,4-bis(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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-9-acetoxy-8-hydroxy-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bi
s[[(Z)-2-methylbut-2-enoyl]oxy]tetrahydropyran-2-yl]oxy-4,6a,6b,11,11,14b-hexa
methyl-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen
-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetra
hydropyran-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/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71
)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)8)30-15-1
6-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)65)79-54
-46(40(69)39(68)45(82-54)49(72)73)83-52-41(70)38(67)37(66)32(23-61)78-52/h13-1
5,28,31-48,52-54,61-63,65-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+
,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,5
4-,56+,57-,58-,59-,60+/m1/s1"
},
{
urn {
label "InChIKey",
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datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YWRZZQBSAZIBEQ-LVBDLZJESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "1196.59785380"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C60H92O24"
},
{
urn {
label "Molecular Weight",
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version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1197.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C3(C(CC2(C)C)
C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O
8)CO)O)O)O)C)CO)OC(=O)C)C"
},
{
urn {
label "SMILES",
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release "2019.06.18"
},
value sval "C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=
C\C)/C)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(
CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@
H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)CO)OC(=O)C)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 { 374, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
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source "ncbi.nlm.nih.gov",
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},
value sval "1196.59785380"
}
},
count {
heavy-atom 84,
atom-chiral 27,
atom-chiral-def 27,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}