PC-Compounds ::= {
{
id {
id cid 70687574
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
54,
54,
55,
56,
56,
57,
57,
57,
58,
59,
59,
59,
60,
60,
61,
61,
63,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
68,
69,
69,
70,
70,
70,
71,
72,
72,
73,
73,
73,
74
},
aid2 {
36,
114,
39,
52,
43,
53,
46,
55,
47,
121,
52,
57,
54,
61,
53,
55,
56,
131,
58,
66,
61,
70,
62,
142,
62,
66,
73,
65,
147,
67,
152,
69,
153,
71,
154,
72,
155,
74,
156,
23,
25,
27,
37,
24,
34,
75,
26,
35,
40,
28,
33,
42,
31,
32,
76,
31,
77,
78,
29,
38,
30,
41,
79,
36,
43,
47,
80,
81,
39,
48,
49,
36,
82,
83,
38,
84,
85,
44,
86,
87,
88,
89,
90,
91,
92,
44,
93,
94,
95,
96,
45,
97,
98,
99,
100,
101,
46,
102,
103,
104,
46,
50,
51,
105,
106,
107,
108,
109,
110,
111,
112,
113,
115,
116,
117,
118,
119,
120,
54,
122,
59,
56,
123,
60,
58,
124,
58,
62,
125,
126,
127,
128,
129,
63,
64,
65,
130,
132,
133,
134,
68,
135,
67,
136,
69,
137,
71,
138,
139,
140,
141,
72,
143,
71,
144,
145,
146,
74,
148,
74,
149,
150,
151
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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,
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
}
},
stereo {
tetrahedral {
center 22,
above 23,
top 27,
bottom 25,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 24,
bottom 34,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 35,
bottom 26,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 28,
bottom 33,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 31,
bottom 32,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 30,
bottom 41,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 36,
bottom 43,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 1,
top 30,
bottom 33,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 2,
top 44,
bottom 32,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 3,
top 46,
bottom 30,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 4,
top 43,
bottom 45,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 2,
top 54,
bottom 6,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 7,
top 52,
bottom 56,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 10,
top 58,
bottom 54,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 58,
bottom 62,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 11,
top 56,
bottom 57,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 65,
bottom 12,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 16,
top 61,
bottom 67,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 11,
top 69,
bottom 15,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 17,
top 71,
bottom 65,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 18,
top 66,
bottom 72,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 19,
top 67,
bottom 70,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 20,
top 74,
bottom 69,
below 148,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 21,
top 72,
bottom 73,
below 151,
parity clockwise,
type tetrahedral
},
planar {
left 60,
ltop 55,
lbottom 63,
right 64,
rtop 68,
rbottom 135,
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
},
conformers {
{
x {
{ 114494, 10, -4 },
{ 87741, 10, -4 },
{ 105495, 10, -4 },
{ 8734, 10, -3 },
{ 111733, 10, -4 },
{ 7042, 10, -3 },
{ 87741, 10, -4 },
{ 96834, 10, -4 },
{ 7002, 10, -3 },
{ 7042, 10, -3 },
{ 531, 10, -2 },
{ 7908, 10, -3 },
{ 531, 10, -2 },
{ 4444, 10, -3 },
{ 531, 10, -2 },
{ 105061, 10, -4 },
{ 105061, 10, -4 },
{ 331, 10, -2 },
{ 87741, 10, -4 },
{ 231, 10, -2 },
{ 33101, 10, -4 },
{ 96751, 10, -4 },
{ 8811, 10, -3 },
{ 8799, 10, -3 },
{ 96713, 10, -4 },
{ 96991, 10, -4 },
{ 105871, 10, -4 },
{ 88033, 10, -4 },
{ 87833, 10, -4 },
{ 96793, 10, -4 },
{ 105991, 10, -4 },
{ 97116, 10, -4 },
{ 105793, 10, -4 },
{ 79431, 10, -4 },
{ 78491, 10, -4 },
{ 105833, 10, -4 },
{ 106593, 10, -4 },
{ 79392, 10, -4 },
{ 87741, 10, -4 },
{ 79349, 10, -4 },
{ 78293, 10, -4 },
{ 106568, 10, -4 },
{ 96834, 10, -4 },
{ 78365, 10, -4 },
{ 78084, 10, -4 },
{ 87417, 10, -4 },
{ 105394, 10, -4 },
{ 107116, 10, -4 },
{ 102183, 10, -4 },
{ 68085, 10, -4 },
{ 72951, 10, -4 },
{ 7908, 10, -3 },
{ 105495, 10, -4 },
{ 7908, 10, -3 },
{ 78642, 10, -4 },
{ 7042, 10, -3 },
{ 6176, 10, -3 },
{ 6176, 10, -3 },
{ 114155, 10, -4 },
{ 78564, 10, -4 },
{ 87741, 10, -4 },
{ 531, 10, -2 },
{ 87186, 10, -4 },
{ 69866, 10, -4 },
{ 96401, 10, -4 },
{ 48101, 10, -4 },
{ 96401, 10, -4 },
{ 61245, 10, -4 },
{ 381, 10, -2 },
{ 7908, 10, -3 },
{ 87741, 10, -4 },
{ 331, 10, -2 },
{ 481, 10, -2 },
{ 38101, 10, -4 },
{ 95455, 10, -4 },
{ 104384, 10, -4 },
{ 111991, 10, -4 },
{ 107894, 10, -4 },
{ 80572, 10, -4 },
{ 108149, 10, -4 },
{ 112087, 10, -4 },
{ 107861, 10, -4 },
{ 111906, 10, -4 },
{ 73321, 10, -4 },
{ 77333, 10, -4 },
{ 76468, 10, -4 },
{ 7237, 10, -3 },
{ 111197, 10, -4 },
{ 107693, 10, -4 },
{ 112694, 10, -4 },
{ 105493, 10, -4 },
{ 74011, 10, -4 },
{ 93116, 10, -4 },
{ 8247, 10, -3 },
{ 73992, 10, -4 },
{ 76228, 10, -4 },
{ 72166, 10, -4 },
{ 76316, 10, -4 },
{ 105514, 10, -4 },
{ 112677, 10, -4 },
{ 107621, 10, -4 },
{ 96822, 10, -4 },
{ 7227, 10, -3 },
{ 76208, 10, -4 },
{ 82018, 10, -4 },
{ 106185, 10, -4 },
{ 101354, 10, -4 },
{ 107164, 10, -4 },
{ 113316, 10, -4 },
{ 107068, 10, -4 },
{ 96837, 10, -4 },
{ 105324, 10, -4 },
{ 107528, 10, -4 },
{ 119863, 10, -4 },
{ 6799, 10, -3 },
{ 61886, 10, -4 },
{ 68181, 10, -4 },
{ 78272, 10, -4 },
{ 69769, 10, -4 },
{ 6763, 10, -3 },
{ 117851, 10, -4 },
{ 7908, 10, -3 },
{ 7908, 10, -3 },
{ 65051, 10, -4 },
{ 6176, 10, -3 },
{ 56391, 10, -4 },
{ 117255, 10, -4 },
{ 119524, 10, -4 },
{ 111055, 10, -4 },
{ 9311, 10, -3 },
{ 6732, 10, -3 },
{ 90327, 10, -4 },
{ 92531, 10, -4 },
{ 84045, 10, -4 },
{ 69818, 10, -4 },
{ 10177, 10, -3 },
{ 45, 10, -1 },
{ 96401, 10, -4 },
{ 58103, 10, -4 },
{ 55899, 10, -4 },
{ 64386, 10, -4 },
{ 4773, 10, -3 },
{ 319, 10, -2 },
{ 72975, 10, -4 },
{ 7696, 10, -3 },
{ 82371, 10, -4 },
{ 110431, 10, -4 },
{ 3, 10, 0 },
{ 47023, 10, -4 },
{ 53926, 10, -4 },
{ 41201, 10, -4 },
{ 105061, 10, -4 },
{ 269, 10, -2 },
{ 82371, 10, -4 },
{ 2, 10, 0 },
{ 362, 10, -2 }
},
y {
{ 44072, 10, -4 },
{ -3345, 10, -3 },
{ 60096, 10, -4 },
{ 70484, 10, -4 },
{ 5708, 10, -3 },
{ -3345, 10, -3 },
{ -5345, 10, -3 },
{ 75096, 10, -4 },
{ 7035, 10, -3 },
{ -6345, 10, -3 },
{ -5345, 10, -3 },
{ -6845, 10, -3 },
{ -2345, 10, -3 },
{ -3845, 10, -3 },
{ -7077, 10, -3 },
{ -6345, 10, -3 },
{ -8345, 10, -3 },
{ -53449, 10, -4 },
{ -9345, 10, -3 },
{ -7077, 10, -3 },
{ -88091, 10, -4 },
{ 13553, 10, -4 },
{ 8519, 10, -4 },
{ -1896, 10, -4 },
{ 23552, 10, -4 },
{ -7139, 10, -4 },
{ 8519, 10, -4 },
{ 28519, 10, -4 },
{ 38934, 10, -4 },
{ 44246, 10, -4 },
{ -1896, 10, -4 },
{ -17988, 10, -4 },
{ 28656, 10, -4 },
{ 13486, 10, -4 },
{ -7139, 10, -4 },
{ 39072, 10, -4 },
{ 15327, 10, -4 },
{ 23486, 10, -4 },
{ -2345, 10, -3 },
{ 3137, 10, -4 },
{ 44103, 10, -4 },
{ 21854, 10, -4 },
{ 55096, 10, -4 },
{ -17988, 10, -4 },
{ 54951, 10, -4 },
{ 60484, 10, -4 },
{ 49345, 10, -4 },
{ -17911, 10, -4 },
{ -2661, 10, -3 },
{ 54797, 10, -4 },
{ 63533, 10, -4 },
{ -3845, 10, -3 },
{ 70096, 10, -4 },
{ -4845, 10, -3 },
{ 75417, 10, -4 },
{ -5345, 10, -3 },
{ -3845, 10, -3 },
{ -4845, 10, -3 },
{ 75096, 10, -4 },
{ 85417, 10, -4 },
{ -6345, 10, -3 },
{ -3345, 10, -3 },
{ 90483, 10, -4 },
{ 9035, 10, -3 },
{ -6845, 10, -3 },
{ -6211, 10, -3 },
{ -7845, 10, -3 },
{ 85283, 10, -4 },
{ -6211, 10, -3 },
{ -7845, 10, -3 },
{ -8345, 10, -3 },
{ -70771, 10, -4 },
{ -7943, 10, -3 },
{ -79431, 10, -4 },
{ 4241, 10, -4 },
{ -11332, 10, -4 },
{ 7529, 10, -4 },
{ 1438, 10, -3 },
{ 34514, 10, -4 },
{ -7709, 10, -4 },
{ -765, 10, -4 },
{ 22811, 10, -4 },
{ 29693, 10, -4 },
{ 14539, 10, -4 },
{ 7652, 10, -4 },
{ -1279, 10, -4 },
{ -8129, 10, -4 },
{ 35962, 10, -4 },
{ 9225, 10, -4 },
{ 16427, 10, -4 },
{ 21429, 10, -4 },
{ 26565, 10, -4 },
{ -26539, 10, -4 },
{ 8494, 10, -4 },
{ 6258, 10, -4 },
{ -222, 10, -3 },
{ 45046, 10, -4 },
{ 38227, 10, -4 },
{ 15744, 10, -4 },
{ 20801, 10, -4 },
{ 27964, 10, -4 },
{ 61296, 10, -4 },
{ -16857, 10, -4 },
{ -23801, 10, -4 },
{ 63532, 10, -4 },
{ 43196, 10, -4 },
{ 54048, 10, -4 },
{ -24111, 10, -4 },
{ -17864, 10, -4 },
{ -11712, 10, -4 },
{ -29751, 10, -4 },
{ -31955, 10, -4 },
{ -23469, 10, -4 },
{ 40972, 10, -4 },
{ 60996, 10, -4 },
{ 54701, 10, -4 },
{ 48598, 10, -4 },
{ 66716, 10, -4 },
{ 68854, 10, -4 },
{ 60351, 10, -4 },
{ 56074, 10, -4 },
{ -3225, 10, -3 },
{ -5465, 10, -3 },
{ -5655, 10, -3 },
{ -3225, 10, -3 },
{ -4535, 10, -3 },
{ 69726, 10, -4 },
{ 78196, 10, -4 },
{ 80465, 10, -4 },
{ -6035, 10, -3 },
{ -68819, 10, -4 },
{ 85138, 10, -4 },
{ 93625, 10, -4 },
{ 95829, 10, -4 },
{ 9655, 10, -3 },
{ -7155, 10, -3 },
{ -56741, 10, -4 },
{ -8465, 10, -3 },
{ 90628, 10, -4 },
{ 82142, 10, -4 },
{ 79938, 10, -4 },
{ -2035, 10, -3 },
{ -6211, 10, -3 },
{ -77373, 10, -4 },
{ -84276, 10, -4 },
{ -8655, 10, -3 },
{ -6655, 10, -3 },
{ -7614, 10, -3 },
{ -85536, 10, -4 },
{ -81551, 10, -4 },
{ -848, 10, -2 },
{ -8965, 10, -3 },
{ -53449, 10, -4 },
{ -9655, 10, -3 },
{ -7614, 10, -3 },
{ -9346, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
22,
23,
24,
25,
26,
29,
30,
36,
39,
43,
46,
52,
54,
56,
57,
58,
61,
65,
66,
67,
69,
71,
72,
74
},
aid2 {
37,
75,
40,
42,
76,
79,
47,
1,
2,
3,
4,
2,
7,
10,
62,
11,
7,
16,
11,
17,
18,
19,
20,
21
}
}
}
}
}
},
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 { 217, 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 21
},
{
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 10
},
{
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
D1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140004811141600210422500005A0000F2183CAECFC4F8000000000000000C000060000
308000000000000000'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-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetoxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethy
l-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradec
ahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahy
dropyran-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-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamet
hyl-10-[(Z)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tet
radecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxy-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,9R,10R,12aS,14aR,14b
R)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6<
I>b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,
2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-y
l]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trih
ydroxyoxan-2-yl]oxy]oxane-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,9R,10R,12aS,14
aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamet
hyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrad
ecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-
2-yl]oxy]oxane-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,9R,10R,12aS,14
aR,14bR)-9-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z
)-2-methylbut-2-enoyl]oxy-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetra
decahydropicen-3-yl]oxy]-4-oxidanyl-3,5-bis[[(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-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetoxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylb
ut-2-enoyl]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop
icen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyra
n-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/C53H82O21/c1-11-23(2)44(66)74-41-42(69-24(3)55)53
(22-54)26(18-48(41,4)5)25-12-13-30-50(8)16-15-32(49(6,7)29(50)14-17-51(30,9)52
(25,10)19-31(53)58)70-47-39(72-46-36(62)34(60)28(57)21-68-46)37(63)38(40(73-47
)43(64)65)71-45-35(61)33(59)27(56)20-67-45/h11-12,26-42,45-47,54,56-63H,13-22H
2,1-10H3,(H,64,65)/b23-11-/t26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38
-,39+,40-,41-,42-,45-,46-,47+,50-,51+,52+,53-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BHXQDFUIUUWRTB-CWFVDLOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1054.53485962"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C53H82O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1055.2"
},
{
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(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC
2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)CO)
OC(=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=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C
@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)
C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O
)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=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 { 327, 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 "1054.53485962"
}
},
count {
heavy-atom 74,
atom-chiral 24,
atom-chiral-def 24,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}