PC-Compounds ::= {
{
id {
id cid 70692511
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
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,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
63,
63,
64,
64,
64,
65,
66,
66,
67,
67
},
aid2 {
36,
50,
34,
108,
47,
50,
53,
51,
55,
52,
57,
54,
121,
55,
61,
56,
127,
56,
57,
64,
58,
131,
59,
135,
60,
136,
62,
139,
63,
140,
65,
141,
66,
142,
67,
143,
21,
23,
25,
35,
22,
30,
68,
24,
31,
37,
28,
32,
40,
26,
27,
69,
26,
70,
71,
72,
73,
36,
44,
45,
29,
38,
33,
41,
74,
38,
75,
76,
39,
77,
78,
34,
79,
80,
34,
42,
47,
81,
82,
83,
84,
39,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
43,
95,
96,
46,
97,
98,
46,
48,
49,
99,
100,
101,
102,
103,
104,
105,
106,
107,
109,
110,
111,
112,
113,
114,
51,
115,
52,
116,
54,
117,
54,
56,
118,
119,
58,
120,
59,
122,
60,
123,
63,
124,
62,
125,
62,
66,
126,
128,
65,
129,
65,
67,
130,
132,
133,
134,
137,
138
},
order {
single,
single,
single,
single,
double,
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,
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 20,
above 21,
top 25,
bottom 23,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 22,
bottom 30,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 31,
bottom 24,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 28,
bottom 32,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 26,
bottom 27,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 33,
bottom 41,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 29,
top 34,
bottom 42,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 32,
bottom 33,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 1,
top 39,
bottom 27,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 1,
top 51,
bottom 4,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 50,
bottom 52,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 6,
top 54,
bottom 51,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 4,
top 54,
bottom 56,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 7,
top 52,
bottom 53,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 58,
bottom 8,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 59,
bottom 11,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 12,
top 55,
bottom 60,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 13,
top 57,
bottom 63,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 14,
top 62,
bottom 58,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 8,
top 62,
bottom 66,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 15,
top 60,
bottom 61,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 65,
bottom 59,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 65,
bottom 67,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 17,
top 63,
bottom 64,
below 132,
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 {
{ 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 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 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 },
{ 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 },
{ 85991, 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 },
{ 100021, 10, -4 },
{ 3403, 10, -3 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 117341, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 108681, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -16941, 10, -4 },
{ 5558, 10, -3 },
{ 75853, 10, -4 },
{ -16941, 10, -4 },
{ -36941, 10, -4 },
{ -46941, 10, -4 },
{ -36941, 10, -4 },
{ -21941, 10, -4 },
{ -6941, 10, -4 },
{ -21941, 10, -4 },
{ -46941, 10, -4 },
{ -46941, 10, -4 },
{ -66941, 10, -4 },
{ -36941, 10, -4 },
{ -16941, 10, -4 },
{ -76941, 10, -4 },
{ -66941, 10, -4 },
{ -1941, 10, -4 },
{ -36941, 10, -4 },
{ 30061, 10, -4 },
{ 25027, 10, -4 },
{ 14612, 10, -4 },
{ 40061, 10, -4 },
{ 9369, 10, -4 },
{ 25027, 10, -4 },
{ 14612, 10, -4 },
{ -148, 10, -3 },
{ 45027, 10, -4 },
{ 55442, 10, -4 },
{ 29994, 10, -4 },
{ 9369, 10, -4 },
{ 45164, 10, -4 },
{ 60754, 10, -4 },
{ 5558, 10, -3 },
{ 31835, 10, -4 },
{ -6941, 10, -4 },
{ 19645, 10, -4 },
{ 39994, 10, -4 },
{ -148, 10, -3 },
{ 38363, 10, -4 },
{ 60611, 10, -4 },
{ 71604, 10, -4 },
{ 71459, 10, -4 },
{ -1403, 10, -4 },
{ -10102, 10, -4 },
{ 76992, 10, -4 },
{ 65854, 10, -4 },
{ 80041, 10, -4 },
{ 71305, 10, -4 },
{ -21941, 10, -4 },
{ -31941, 10, -4 },
{ -36941, 10, -4 },
{ -21941, 10, -4 },
{ -31941, 10, -4 },
{ -31941, 10, -4 },
{ -16941, 10, -4 },
{ -51941, 10, -4 },
{ -36941, 10, -4 },
{ -61941, 10, -4 },
{ -31941, 10, -4 },
{ -16941, 10, -4 },
{ -21941, 10, -4 },
{ -66941, 10, -4 },
{ -51941, 10, -4 },
{ -61941, 10, -4 },
{ -6941, 10, -4 },
{ -46941, 10, -4 },
{ 20806, 10, -4 },
{ 5176, 10, -4 },
{ 30888, 10, -4 },
{ 24037, 10, -4 },
{ 15743, 10, -4 },
{ 88, 10, -2 },
{ 51023, 10, -4 },
{ 2416, 10, -3 },
{ 31047, 10, -4 },
{ 8379, 10, -4 },
{ 1523, 10, -3 },
{ 46202, 10, -4 },
{ 39319, 10, -4 },
{ 61572, 10, -4 },
{ 37937, 10, -4 },
{ 32936, 10, -4 },
{ 25734, 10, -4 },
{ -10031, 10, -4 },
{ 14288, 10, -4 },
{ 22766, 10, -4 },
{ 25003, 10, -4 },
{ 43073, 10, -4 },
{ -7293, 10, -4 },
{ -349, 10, -4 },
{ 44473, 10, -4 },
{ 3731, 10, -3 },
{ 32253, 10, -4 },
{ 54735, 10, -4 },
{ 61554, 10, -4 },
{ 77433, 10, -4 },
{ 70519, 10, -4 },
{ 4797, 10, -4 },
{ -1355, 10, -4 },
{ -7603, 10, -4 },
{ -696, 10, -3 },
{ -15447, 10, -4 },
{ -13243, 10, -4 },
{ 81706, 10, -4 },
{ 81767, 10, -4 },
{ 65926, 10, -4 },
{ 50211, 10, -4 },
{ 76859, 10, -4 },
{ 85362, 10, -4 },
{ 83224, 10, -4 },
{ 65106, 10, -4 },
{ 71209, 10, -4 },
{ 77504, 10, -4 },
{ -25041, 10, -4 },
{ -38141, 10, -4 },
{ -40041, 10, -4 },
{ -15741, 10, -4 },
{ -28841, 10, -4 },
{ -38141, 10, -4 },
{ -33841, 10, -4 },
{ -45741, 10, -4 },
{ -40041, 10, -4 },
{ -68141, 10, -4 },
{ -28841, 10, -4 },
{ -13841, 10, -4 },
{ -3841, 10, -4 },
{ -15741, 10, -4 },
{ -70041, 10, -4 },
{ -45741, 10, -4 },
{ -50041, 10, -4 },
{ -68141, 10, -4 },
{ -1115, 10, -4 },
{ -8018, 10, -4 },
{ -73141, 10, -4 },
{ -43141, 10, -4 },
{ -45865, 10, -4 },
{ -52767, 10, -4 },
{ -20041, 10, -4 },
{ -80041, 10, -4 },
{ -63841, 10, -4 },
{ -5041, 10, -4 },
{ -33841, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
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-up,
wedge-down
},
aid1 {
20,
21,
22,
23,
24,
29,
33,
34,
36,
50,
51,
52,
53,
54,
55,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
aid2 {
35,
68,
37,
40,
69,
74,
47,
2,
1,
1,
5,
6,
56,
7,
5,
6,
12,
13,
14,
66,
15,
16,
67,
17
}
}
}
}
}
},
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 { 186, 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 19
},
{
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 11
},
{
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
D1820000000000C00000001A00000800000F14B08003020800000600880228D288020000002000
0000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000
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-[[(3S,4aR,6aR,6bS,8S,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]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-c
arboxylic 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,8S,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]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)-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,8S,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]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-(hydroxymethyl)oxan-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,8S,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]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,8S,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]-4,5-bis[[(2S,3R,4S,5S,6R)-6-(hyd
roxymethyl)-3,4,5-tris(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,8S,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]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxy
lic 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/C48H76O19/c1-43(2)14-15-48(20-51)22(16-43)21-8-9-
26-45(5)12-11-28(44(3,4)25(45)10-13-46(26,6)47(21,7)17-27(48)52)64-42-38(67-41
-34(58)32(56)30(54)24(19-50)63-41)36(35(59)37(66-42)39(60)61)65-40-33(57)31(55
)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)/t2
2-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+
,45-,46+,47+,48+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ULOUJZGSVBBOTQ-IUVLWTKSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "956.49808019"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C48H76O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "957.1"
},
{
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)O)OC8C(C(C(C(O8)CO)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)O[C@H]8[C@@H]([C@H]([C@@
H]([C@H](O8)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 { 312, 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 "956.49808019"
}
},
count {
heavy-atom 67,
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
}
}
}