PC-Compounds ::= {
{
id {
id cid 71307460
},
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
},
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,
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,
10,
11,
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,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
70,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
76,
77,
78,
78
},
aid2 {
32,
109,
45,
52,
51,
60,
52,
58,
53,
134,
54,
135,
55,
139,
60,
64,
59,
141,
61,
67,
62,
144,
63,
148,
65,
149,
66,
72,
67,
70,
68,
155,
69,
159,
72,
76,
71,
161,
73,
164,
74,
165,
75,
168,
77,
169,
78,
170,
26,
27,
31,
36,
29,
30,
37,
28,
35,
79,
32,
33,
40,
34,
38,
80,
32,
81,
82,
34,
83,
84,
85,
39,
41,
86,
87,
88,
42,
89,
90,
91,
92,
93,
94,
95,
96,
46,
47,
97,
42,
43,
98,
99,
100,
44,
101,
102,
103,
45,
48,
49,
45,
104,
105,
106,
50,
107,
108,
110,
111,
112,
113,
114,
115,
116,
117,
118,
51,
119,
120,
53,
121,
54,
122,
56,
57,
55,
123,
59,
124,
125,
126,
127,
128,
129,
130,
59,
62,
131,
132,
61,
133,
63,
136,
137,
138,
65,
140,
65,
66,
142,
143,
145,
146,
68,
147,
69,
150,
71,
151,
71,
74,
152,
153,
73,
154,
75,
156,
157,
158,
77,
160,
77,
78,
162,
163,
166,
167
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 25,
above 26,
top 31,
bottom 27,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 29,
bottom 30,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 25,
top 28,
bottom 35,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 32,
bottom 33,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 26,
top 38,
bottom 34,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 28,
bottom 30,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 28,
top 39,
bottom 41,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 29,
top 46,
bottom 47,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 2,
top 44,
bottom 43,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 3,
top 53,
bottom 50,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 2,
top 54,
bottom 4,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 6,
top 52,
bottom 55,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 7,
top 59,
bottom 54,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 4,
top 59,
bottom 62,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 9,
top 55,
bottom 58,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 3,
top 61,
bottom 8,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 10,
top 60,
bottom 63,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 12,
top 65,
bottom 61,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 65,
bottom 66,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 13,
top 63,
bottom 64,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 10,
top 68,
bottom 15,
below 147,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 16,
top 67,
bottom 69,
below 150,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 17,
top 71,
bottom 68,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 15,
top 71,
bottom 74,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 19,
top 69,
bottom 70,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 14,
top 73,
bottom 18,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 20,
top 72,
bottom 75,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 22,
top 77,
bottom 73,
below 160,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 18,
top 77,
bottom 78,
below 162,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 23,
top 75,
bottom 76,
below 163,
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,
165,
166,
167,
168,
169,
170
},
conformers {
{
x {
{ 120287, 10, -4 },
{ 135818, 10, -4 },
{ 103312, 10, -4 },
{ 152302, 10, -4 },
{ 106972, 10, -4 },
{ 141958, 10, -4 },
{ 161512, 10, -4 },
{ 85991, 10, -4 },
{ 174927, 10, -4 },
{ 103312, 10, -4 },
{ 165717, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 90932, 10, -4 },
{ 94038, 10, -4 },
{ 9761, 10, -3 },
{ 107395, 10, -4 },
{ 85991, 10, -4 },
{ 103824, 10, -4 },
{ 80991, 10, -4 },
{ 110502, 10, -4 },
{ 114471, 10, -4 },
{ 77944, 10, -4 },
{ 94222, 10, -4 },
{ 87825, 10, -4 },
{ 97145, 10, -4 },
{ 85991, 10, -4 },
{ 111311, 10, -4 },
{ 11718, 10, -3 },
{ 125033, 10, -4 },
{ 101119, 10, -4 },
{ 118495, 10, -4 },
{ 132402, 10, -4 },
{ 129111, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 120519, 10, -4 },
{ 111026, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 145595, 10, -4 },
{ 111972, 10, -4 },
{ 148665, 10, -4 },
{ 158442, 10, -4 },
{ 120632, 10, -4 },
{ 116972, 10, -4 },
{ 16208, 10, -3 },
{ 165149, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 168787, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 103238, 10, -4 },
{ 78419, 10, -4 },
{ 101511, 10, -4 },
{ 109087, 10, -4 },
{ 81616, 10, -4 },
{ 74923, 10, -4 },
{ 112428, 10, -4 },
{ 120244, 10, -4 },
{ 72275, 10, -4 },
{ 74852, 10, -4 },
{ 90347, 10, -4 },
{ 88791, 10, -4 },
{ 93718, 10, -4 },
{ 85899, 10, -4 },
{ 81932, 10, -4 },
{ 91252, 10, -4 },
{ 99071, 10, -4 },
{ 103038, 10, -4 },
{ 85991, 10, -4 },
{ 115902, 10, -4 },
{ 123247, 10, -4 },
{ 118459, 10, -4 },
{ 122602, 10, -4 },
{ 130236, 10, -4 },
{ 9917, 10, -3 },
{ 136165, 10, -4 },
{ 137901, 10, -4 },
{ 127197, 10, -4 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 122213, 10, -4 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 80431, 10, -4 },
{ 126591, 10, -4 },
{ 121774, 10, -4 },
{ 114447, 10, -4 },
{ 115149, 10, -4 },
{ 106395, 10, -4 },
{ 106903, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 97942, 10, -4 },
{ 143692, 10, -4 },
{ 142604, 10, -4 },
{ 164504, 10, -4 },
{ 123732, 10, -4 },
{ 126002, 10, -4 },
{ 117532, 10, -4 },
{ 111603, 10, -4 },
{ 120072, 10, -4 },
{ 122341, 10, -4 },
{ 160176, 10, -4 },
{ 169308, 10, -4 },
{ 100021, 10, -4 },
{ 110072, 10, -4 },
{ 143862, 10, -4 },
{ 94651, 10, -4 },
{ 172593, 10, -4 },
{ 174267, 10, -4 },
{ 167574, 10, -4 },
{ 80622, 10, -4 },
{ 179085, 10, -4 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 169875, 10, -4 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 117341, 10, -4 },
{ 111972, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 6538, 10, -3 },
{ 126002, 10, -4 },
{ 6001, 10, -3 },
{ 83871, 10, -4 },
{ 79885, 10, -4 },
{ 126002, 10, -4 },
{ 45981, 10, -4 },
{ 108681, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 80622, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 22528, 10, -4 },
{ 64976, 10, -4 },
{ -26627, 10, -4 },
{ 70294, 10, -4 },
{ -2967, 10, -4 },
{ 45942, 10, -4 },
{ 41742, 10, -4 },
{ -26627, 10, -4 },
{ 56577, 10, -4 },
{ -46627, 10, -4 },
{ 85128, 10, -4 },
{ -56627, 10, -4 },
{ -46627, 10, -4 },
{ -16627, 10, -4 },
{ -61627, 10, -4 },
{ -56627, 10, -4 },
{ -76627, 10, -4 },
{ -16627, 10, -4 },
{ -86627, 10, -4 },
{ 3373, 10, -4 },
{ -86627, 10, -4 },
{ 13373, 10, -4 },
{ 3373, 10, -4 },
{ -11627, 10, -4 },
{ 28714, 10, -4 },
{ 19209, 10, -4 },
{ 36157, 10, -4 },
{ 34095, 10, -4 },
{ 13373, 10, -4 },
{ 17147, 10, -4 },
{ 28671, 10, -4 },
{ 2459, 10, -3 },
{ 4174, 10, -3 },
{ 19209, 10, -4 },
{ 46007, 10, -4 },
{ 3822, 10, -3 },
{ 9704, 10, -4 },
{ 3373, 10, -4 },
{ 51666, 10, -4 },
{ 32033, 10, -4 },
{ 39258, 10, -4 },
{ 53814, 10, -4 },
{ 59797, 10, -4 },
{ 4722, 10, -3 },
{ 57559, 10, -4 },
{ -1627, 10, -4 },
{ -1627, 10, -4 },
{ 6959, 10, -3 },
{ 66446, 10, -4 },
{ -11627, 10, -4 },
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charge 0,
props {
{
urn {
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datatype uint,
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{
urn {
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value fval { 203, 10, 1 }
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{
urn {
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value ival 24
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{
urn {
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value ival 16
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{
urn {
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value ival 17
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{
urn {
label "Fingerprint",
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value binary '00000371F07C3E000000000000000000000000000001800000003468
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},
{
urn {
label "IUPAC Name",
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software "Lexichem TK",
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release "2021.10.14"
},
value sval "(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(1R
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-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl
)tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]
phenanthren-17-yl]pentoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth
yl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tet
rahydropyran-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R
,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentam
ethyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,
3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylh
eptan-3-yl]oxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxany
l]oxy]-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5S,6R)-2-[[(2
R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,
6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,1
3R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S<
/I>,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl
)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phen
anthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S
,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]metho
xy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R
,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentam
ethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,
7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhep
tan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o
xyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-5-
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6
R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4
,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,
11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidany
l-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(1R
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hydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenan
thren-17-yl]pentoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydr
opyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5
-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(3
0,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73
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(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,
9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,3
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},
{
urn {
label "InChIKey",
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datatype string,
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release "2021.10.14"
},
value sval "XJIPREFALCDWRQ-UYQGGQRHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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},
value fval { -15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
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version "2.2",
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},
value sval "1124.59785380"
},
{
urn {
label "Molecular Formula",
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version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C54H92O24"
},
{
urn {
label "Molecular Weight",
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version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1125.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)
OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)
O)O)C)O)C)C"
},
{
urn {
label "SMILES",
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software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]
([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@
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{
urn {
label "Topological",
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 398, 10, 0 }
},
{
urn {
label "Weight",
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datatype string,
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software "PubChem",
source "ncbi.nlm.nih.gov",
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},
value sval "1124.59785380"
}
},
count {
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atom-chiral-def 30,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}