PC-Compounds ::= {
{
id {
id cid 70679120
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
58
},
aid2 {
16,
87,
21,
38,
34,
40,
36,
39,
40,
44,
38,
39,
43,
103,
45,
47,
47,
50,
51,
53,
49,
113,
53,
56,
55,
123,
57,
124,
17,
18,
25,
19,
26,
59,
21,
24,
30,
20,
23,
60,
22,
29,
32,
23,
61,
27,
31,
62,
63,
64,
28,
35,
65,
28,
66,
67,
27,
68,
69,
70,
71,
72,
73,
33,
74,
75,
76,
77,
78,
34,
79,
80,
81,
82,
83,
34,
84,
85,
86,
36,
37,
88,
89,
39,
90,
41,
42,
91,
92,
93,
94,
43,
95,
96,
45,
97,
45,
46,
98,
99,
100,
101,
102,
48,
104,
49,
105,
106,
51,
107,
51,
52,
108,
109,
110,
111,
112,
54,
114,
55,
115,
116,
57,
117,
57,
58,
118,
119,
120,
121,
122
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 26,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 24,
bottom 21,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 20,
bottom 23,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 29,
bottom 22,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 18,
bottom 23,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 31,
bottom 27,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 18,
top 35,
bottom 28,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 33,
bottom 31,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 3,
top 42,
bottom 5,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 42,
bottom 45,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 5,
top 45,
bottom 46,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 9,
top 43,
bottom 44,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 9,
top 48,
bottom 10,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 12,
top 48,
bottom 51,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 10,
top 51,
bottom 52,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 49,
bottom 50,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 11,
top 54,
bottom 13,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 14,
top 54,
bottom 57,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 13,
top 57,
bottom 58,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 15,
top 55,
bottom 56,
below 119,
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
},
conformers {
{
x {
{ 183182, 10, -4 },
{ 174387, 10, -4 },
{ 129292, 10, -4 },
{ 195591, 10, -4 },
{ 120632, 10, -4 },
{ 157067, 10, -4 },
{ 213186, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 183144, 10, -4 },
{ 174503, 10, -4 },
{ 183105, 10, -4 },
{ 165823, 10, -4 },
{ 156743, 10, -4 },
{ 174426, 10, -4 },
{ 156703, 10, -4 },
{ 165785, 10, -4 },
{ 192556, 10, -4 },
{ 192618, 10, -4 },
{ 174704, 10, -4 },
{ 165744, 10, -4 },
{ 198423, 10, -4 },
{ 147453, 10, -4 },
{ 183067, 10, -4 },
{ 14737, 10, -3 },
{ 156782, 10, -4 },
{ 137994, 10, -4 },
{ 137953, 10, -4 },
{ 195626, 10, -4 },
{ 189731, 10, -4 },
{ 20513, 10, -3 },
{ 165708, 10, -4 },
{ 205108, 10, -4 },
{ 120632, 10, -4 },
{ 165669, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 181913, 10, -4 },
{ 173168, 10, -4 },
{ 169044, 10, -4 },
{ 156768, 10, -4 },
{ 163642, 10, -4 },
{ 159683, 10, -4 },
{ 198677, 10, -4 },
{ 190129, 10, -4 },
{ 198003, 10, -4 },
{ 176906, 10, -4 },
{ 180791, 10, -4 },
{ 161789, 10, -4 },
{ 169771, 10, -4 },
{ 203047, 10, -4 },
{ 203015, 10, -4 },
{ 151517, 10, -4 },
{ 143535, 10, -4 },
{ 189267, 10, -4 },
{ 183043, 10, -4 },
{ 176867, 10, -4 },
{ 143415, 10, -4 },
{ 151398, 10, -4 },
{ 162981, 10, -4 },
{ 156805, 10, -4 },
{ 150582, 10, -4 },
{ 135926, 10, -4 },
{ 131882, 10, -4 },
{ 132589, 10, -4 },
{ 188564, 10, -4 },
{ 185114, 10, -4 },
{ 185132, 10, -4 },
{ 210153, 10, -4 },
{ 120632, 10, -4 },
{ 171869, 10, -4 },
{ 165645, 10, -4 },
{ 159469, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 },
{ 103312, 10, -4 },
{ 117341, 10, -4 },
{ 97942, 10, -4 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 827, 10, -2 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 827, 10, -2 },
{ 5135, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -13888, 10, -4 },
{ 21079, 10, -4 },
{ -24619, 10, -4 },
{ 34894, 10, -4 },
{ -9619, 10, -4 },
{ 21012, 10, -4 },
{ 37719, 10, -4 },
{ -24619, 10, -4 },
{ -4619, 10, -4 },
{ -4619, 10, -4 },
{ -24619, 10, -4 },
{ -34619, 10, -4 },
{ -24619, 10, -4 },
{ 5381, 10, -4 },
{ -4619, 10, -4 },
{ -3888, 10, -4 },
{ -8921, 10, -4 },
{ 6112, 10, -4 },
{ -3954, 10, -4 },
{ -9058, 10, -4 },
{ 11079, 10, -4 },
{ -19474, 10, -4 },
{ 6046, 10, -4 },
{ 9196, 10, -4 },
{ -6898, 10, -4 },
{ -19335, 10, -4 },
{ -24647, 10, -4 },
{ 1171, 10, -4 },
{ -3453, 10, -4 },
{ 16112, 10, -4 },
{ -25007, 10, -4 },
{ 942, 10, -4 },
{ -8769, 10, -4 },
{ -19619, 10, -4 },
{ 18713, 10, -4 },
{ 26791, 10, -4 },
{ 21824, 10, -4 },
{ 26045, 10, -4 },
{ 31824, 10, -4 },
{ -19619, 10, -4 },
{ 36045, 10, -4 },
{ -24619, 10, -4 },
{ -19619, 10, -4 },
{ -4619, 10, -4 },
{ -9619, 10, -4 },
{ 5381, 10, -4 },
{ -9619, 10, -4 },
{ -19619, 10, -4 },
{ -24619, 10, -4 },
{ -9619, 10, -4 },
{ -19619, 10, -4 },
{ -4619, 10, -4 },
{ -19619, 10, -4 },
{ -9619, 10, -4 },
{ -4619, 10, -4 },
{ -19619, 10, -4 },
{ -9619, 10, -4 },
{ -24619, 10, -4 },
{ -13086, 10, -4 },
{ 324, 10, -4 },
{ 14158, 10, -4 },
{ -27974, 10, -4 },
{ 11864, 10, -4 },
{ 4945, 10, -4 },
{ 10182, 10, -4 },
{ -12577, 10, -4 },
{ -997, 10, -3 },
{ -25131, 10, -4 },
{ -18157, 10, -4 },
{ -29422, 10, -4 },
{ -29361, 10, -4 },
{ -2958, 10, -4 },
{ 5336, 10, -4 },
{ 1229, 10, -4 },
{ 1353, 10, -4 },
{ 16136, 10, -4 },
{ 22312, 10, -4 },
{ 16088, 10, -4 },
{ -29782, 10, -4 },
{ -29721, 10, -4 },
{ 918, 10, -4 },
{ 7142, 10, -4 },
{ 966, 10, -4 },
{ -2924, 10, -4 },
{ -9806, 10, -4 },
{ -16508, 10, -4 },
{ -16967, 10, -4 },
{ 3093, 10, -3 },
{ 22633, 10, -4 },
{ 1819, 10, -3 },
{ -25819, 10, -4 },
{ 36069, 10, -4 },
{ 42245, 10, -4 },
{ 36022, 10, -4 },
{ -29368, 10, -4 },
{ -29368, 10, -4 },
{ -25819, 10, -4 },
{ -1519, 10, -4 },
{ -12719, 10, -4 },
{ 5381, 10, -4 },
{ 11581, 10, -4 },
{ 5381, 10, -4 },
{ -30819, 10, -4 },
{ -3419, 10, -4 },
{ -25445, 10, -4 },
{ -18542, 10, -4 },
{ -27719, 10, -4 },
{ -3419, 10, -4 },
{ -16519, 10, -4 },
{ 751, 10, -4 },
{ -1519, 10, -4 },
{ -9988, 10, -4 },
{ -37719, 10, -4 },
{ -25819, 10, -4 },
{ -10695, 10, -4 },
{ -3793, 10, -4 },
{ -1519, 10, -4 },
{ -25819, 10, -4 },
{ -3419, 10, -4 },
{ -19249, 10, -4 },
{ -27719, 10, -4 },
{ -29988, 10, -4 },
{ 8481, 10, -4 },
{ -7719, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
24,
34,
40,
43,
44,
45,
47,
49,
50,
51,
53,
55,
56,
57
},
aid2 {
1,
59,
30,
60,
32,
2,
62,
35,
3,
3,
8,
46,
9,
9,
12,
52,
11,
11,
14,
58,
15
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 156, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07C3C000000000000000000000000000001820000003468
D1020000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C000061000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S
,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-
hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2
-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,1
1,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acetic acid
[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2
S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]o
xy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-fu
ran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanth
ren-12-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3S,5R,8R,9S,10S,12
R,13S,14S,17R)-3-[(2R,4S,5S,6
R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5<
I>S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-
2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2
H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta
[a]phenanthren-12-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S
,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-me
thyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17
-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopen
ta[a]phenanthren-12-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4
S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(
oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-ox
idanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet
radecahydrocyclopenta[a]phenanthren-12-yl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acetic acid
[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4
S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-te
trahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-
17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr
adecahydrocyclopenta[a]phenanthren-12-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(
3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-
28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,2
0-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,
29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RNBLZKNCMWHSIG-DXJNJSHLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "822.44017139"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H66O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "823.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5
CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H
]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[
C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 209, 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 "822.44017139"
}
},
count {
heavy-atom 58,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}