PC-Compounds ::= {
{
id {
id cid 70695952
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
55,
55,
56,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
62,
62,
64,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
69,
70,
70,
71,
71,
71,
72,
73,
73,
74,
74,
74,
75
},
aid2 {
37,
114,
39,
53,
45,
54,
47,
56,
48,
121,
49,
123,
53,
58,
55,
62,
54,
56,
57,
132,
59,
67,
62,
71,
63,
143,
63,
67,
74,
66,
148,
68,
153,
70,
154,
72,
155,
73,
156,
75,
157,
24,
26,
28,
38,
25,
35,
76,
27,
36,
41,
29,
34,
44,
32,
33,
77,
32,
78,
79,
30,
40,
31,
42,
80,
37,
45,
48,
81,
82,
39,
49,
50,
37,
83,
84,
40,
85,
86,
43,
87,
88,
89,
90,
91,
92,
43,
93,
94,
95,
96,
97,
46,
98,
99,
100,
101,
102,
103,
104,
47,
105,
47,
51,
52,
106,
107,
108,
109,
110,
111,
112,
113,
115,
116,
117,
118,
119,
120,
55,
122,
60,
57,
124,
61,
59,
125,
59,
63,
126,
127,
128,
129,
130,
64,
65,
66,
131,
133,
134,
135,
69,
136,
68,
137,
70,
138,
72,
139,
140,
141,
142,
73,
144,
72,
145,
146,
147,
75,
149,
75,
150,
151,
152
},
order {
single,
single,
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,
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 23,
above 24,
top 28,
bottom 26,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 25,
bottom 35,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 36,
bottom 27,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 29,
bottom 34,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 25,
top 32,
bottom 33,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 31,
bottom 42,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 37,
bottom 45,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 27,
top 49,
bottom 39,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 1,
top 31,
bottom 34,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 2,
top 43,
bottom 33,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 3,
top 47,
bottom 31,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 4,
top 45,
bottom 46,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 2,
top 55,
bottom 7,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 53,
bottom 57,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 11,
top 59,
bottom 55,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 7,
top 59,
bottom 63,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 12,
top 57,
bottom 58,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 8,
top 66,
bottom 13,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 17,
top 62,
bottom 68,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 12,
top 70,
bottom 16,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 18,
top 72,
bottom 66,
below 139,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 19,
top 67,
bottom 73,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 20,
top 68,
bottom 71,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 21,
top 75,
bottom 70,
below 149,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 22,
top 73,
bottom 74,
below 152,
parity clockwise,
type tetrahedral
},
planar {
left 61,
ltop 56,
lbottom 64,
right 65,
rtop 136,
rbottom 69,
parity opposite,
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
},
conformers {
{
x {
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{ 87741, 10, -4 },
{ 105495, 10, -4 },
{ 8734, 10, -3 },
{ 111733, 10, -4 },
{ 112182, 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 },
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{ 531, 10, -2 },
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{ 48101, 10, -4 },
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{ 69789, 10, -4 },
{ 381, 10, -2 },
{ 7908, 10, -3 },
{ 87741, 10, -4 },
{ 331, 10, -2 },
{ 481, 10, -2 },
{ 38101, 10, -4 },
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{ 73321, 10, -4 },
{ 77333, 10, -4 },
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{ 112694, 10, -4 },
{ 105493, 10, -4 },
{ 93116, 10, -4 },
{ 74011, 10, -4 },
{ 8247, 10, -3 },
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{ 76228, 10, -4 },
{ 72166, 10, -4 },
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{ 7227, 10, -3 },
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{ 112677, 10, -4 },
{ 107621, 10, -4 },
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{ 105324, 10, -4 },
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{ 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 },
{ 118382, 10, -4 },
{ 7908, 10, -3 },
{ 65051, 10, -4 },
{ 6176, 10, -3 },
{ 56391, 10, -4 },
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{ 119524, 10, -4 },
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{ 64521, 10, -4 },
{ 10177, 10, -3 },
{ 45, 10, -1 },
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{ 75989, 10, -4 },
{ 69741, 10, -4 },
{ 63589, 10, -4 },
{ 4773, 10, -3 },
{ 319, 10, -2 },
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{ 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 {
{ 42172, 10, -4 },
{ -3535, 10, -3 },
{ 58195, 10, -4 },
{ 68584, 10, -4 },
{ 5518, 10, -3 },
{ -28433, 10, -4 },
{ -3535, 10, -3 },
{ -5535, 10, -3 },
{ 73196, 10, -4 },
{ 6845, 10, -3 },
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{ -5535, 10, -3 },
{ -7035, 10, -3 },
{ -25349, 10, -4 },
{ -4035, 10, -3 },
{ -7267, 10, -3 },
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{ -8535, 10, -3 },
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{ -9535, 10, -3 },
{ -7267, 10, -3 },
{ -89991, 10, -4 },
{ 11653, 10, -4 },
{ 6619, 10, -4 },
{ -3796, 10, -4 },
{ 21653, 10, -4 },
{ -9039, 10, -4 },
{ 6619, 10, -4 },
{ 26619, 10, -4 },
{ 37034, 10, -4 },
{ 42346, 10, -4 },
{ -3796, 10, -4 },
{ -19888, 10, -4 },
{ 26756, 10, -4 },
{ 11586, 10, -4 },
{ -9039, 10, -4 },
{ 37172, 10, -4 },
{ 13427, 10, -4 },
{ -25349, 10, -4 },
{ 21586, 10, -4 },
{ 1237, 10, -4 },
{ 42203, 10, -4 },
{ -19888, 10, -4 },
{ 19954, 10, -4 },
{ 53195, 10, -4 },
{ 53051, 10, -4 },
{ 58584, 10, -4 },
{ 47446, 10, -4 },
{ -19811, 10, -4 },
{ -2851, 10, -3 },
{ 52897, 10, -4 },
{ 61633, 10, -4 },
{ -4035, 10, -3 },
{ 68196, 10, -4 },
{ -5035, 10, -3 },
{ 73517, 10, -4 },
{ -5535, 10, -3 },
{ -4035, 10, -3 },
{ -5035, 10, -3 },
{ 73196, 10, -4 },
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{ -6535, 10, -3 },
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{ 8845, 10, -3 },
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{ -8535, 10, -3 },
{ -7267, 10, -3 },
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{ 2341, 10, -4 },
{ -13232, 10, -4 },
{ 5629, 10, -4 },
{ 1248, 10, -3 },
{ 32614, 10, -4 },
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{ 19529, 10, -4 },
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{ 24665, 10, -4 },
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{ 4358, 10, -4 },
{ -412, 10, -3 },
{ 43146, 10, -4 },
{ 36327, 10, -4 },
{ -18757, 10, -4 },
{ -25701, 10, -4 },
{ 13844, 10, -4 },
{ 18901, 10, -4 },
{ 26064, 10, -4 },
{ 59396, 10, -4 },
{ 61632, 10, -4 },
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{ -7804, 10, -3 },
{ -9536, 10, -3 }
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style {
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aid1 {
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aid2 {
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22
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},
charge 0,
props {
{
urn {
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datatype uint,
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},
value ival 1
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{
urn {
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value fval { 219, 10, 1 }
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{
urn {
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value ival 22
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{
urn {
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value ival 11
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{
urn {
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value ival 14
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{
urn {
label "Fingerprint",
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parameters "extended 2",
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value binary '00000371F07C3E000000000000000000000000000000000000003468
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},
{
urn {
label "IUPAC Name",
name "Allowed",
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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)-4,6a,6b,11,11,14b-hexa
methyl-10-[(E)-2-methylbut-2-enoyl]oxy-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-trihydroxyte
trahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
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datatype string,
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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)-4,6a,6b,11,11,14b-he
xamethyl-10-[(E)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14
a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydr
oxy-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)-4
,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-
enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahy
dropicen-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 "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)-4,6a,6b,11,11,14b-he
xamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-t
etradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxy
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,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-[(E)-2-methylbut-2-enoyl]oxy-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-
tetradecahydropicen-3-yl]oxy]-4-oxidanyl-3,5-bis[[(2S,3R,4S,5R)-3,4,5-tris(oxi
danyl)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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS
,14aR,14bR)-9-acetoxy-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylb
ut-2-enoyl]oxy-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahy
dropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro
pyran-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/C53H82O22/c1-10-23(2)44(67)75-41-42(70-24(3)56)53
(22-55)26(17-48(41,4)5)25-11-12-30-49(6)15-14-32(50(7,21-54)29(49)13-16-51(30,
8)52(25,9)18-31(53)59)71-47-39(73-46-36(63)34(61)28(58)20-69-46)37(64)38(40(74
-47)43(65)66)72-45-35(62)33(60)27(57)19-68-45/h10-11,26-42,45-47,54-55,57-64H,
12-22H2,1-9H3,(H,65,66)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,3
7-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1"
},
{
urn {
label "InChIKey",
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datatype string,
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software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UBABTSJIVMIEKX-LYNYJCBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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version "3.0",
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},
value fval { 8, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
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release "2021.05.07"
},
value sval "1070.52977424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C53H82O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
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release "2021.05.07"
},
value sval "1071.2"
},
{
urn {
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release "2019.06.18"
},
value sval "CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC
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},
{
urn {
label "SMILES",
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},
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]([C@]5(C)CO)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](C
O8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C"
},
{
urn {
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datatype double,
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software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 348, 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 "1070.52977424"
}
},
count {
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atom-chiral 25,
atom-chiral-def 25,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}