PC-Compounds ::= {
{
id {
id cid 16760048
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
42,
42,
43,
43,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56
},
aid2 {
14,
16,
15,
21,
14,
32,
19,
25,
25,
39,
24,
96,
26,
99,
41,
43,
41,
46,
45,
120,
54,
124,
57,
125,
57,
17,
22,
16,
18,
58,
24,
59,
18,
60,
61,
62,
63,
20,
23,
64,
27,
34,
65,
26,
31,
66,
29,
67,
68,
28,
35,
69,
31,
70,
30,
33,
27,
71,
72,
73,
30,
74,
75,
32,
76,
77,
78,
79,
40,
37,
80,
36,
81,
82,
83,
84,
85,
86,
87,
88,
38,
89,
90,
44,
91,
39,
92,
93,
94,
95,
97,
98,
45,
50,
43,
44,
53,
100,
47,
101,
102,
48,
103,
49,
52,
104,
51,
105,
106,
49,
107,
108,
109,
110,
51,
111,
55,
54,
112,
113,
114,
115,
116,
56,
57,
117,
118,
119,
121,
122,
123
},
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,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 3,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 18,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 24,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 20,
bottom 23,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 34,
bottom 27,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 26,
bottom 31,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 28,
bottom 35,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 16,
bottom 31,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 30,
bottom 5,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 27,
bottom 21,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 29,
bottom 37,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 8,
top 9,
bottom 45,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 43,
top 44,
bottom 53,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 42,
bottom 47,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 10,
top 41,
bottom 48,
below 103,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 9,
top 49,
bottom 52,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 11,
top 52,
bottom 56,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 37,
ltop 32,
lbottom 91,
right 44,
rtop 102,
rbottom 42,
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
},
conformers {
{
x {
{ 43107, 10, -4 },
{ 51928, 10, -4 },
{ 59857, 10, -4 },
{ 60422, 10, -4 },
{ 6046, 10, -3 },
{ 25405, 10, -4 },
{ 34345, 10, -4 },
{ 66266, 10, -4 },
{ 72144, 10, -4 },
{ 48186, 10, -4 },
{ 101935, 10, -4 },
{ 109668, 10, -4 },
{ 95655, 10, -4 },
{ 51767, 10, -4 },
{ 51767, 10, -4 },
{ 43107, 10, -4 },
{ 60427, 10, -4 },
{ 60427, 10, -4 },
{ 60383, 10, -4 },
{ 51704, 10, -4 },
{ 42947, 10, -4 },
{ 43677, 10, -4 },
{ 69024, 10, -4 },
{ 34007, 10, -4 },
{ 69101, 10, -4 },
{ 42986, 10, -4 },
{ 51665, 10, -4 },
{ 77704, 10, -4 },
{ 46767, 10, -4 },
{ 77742, 10, -4 },
{ 33926, 10, -4 },
{ 56767, 10, -4 },
{ 77781, 10, -4 },
{ 43063, 10, -4 },
{ 68986, 10, -4 },
{ 77819, 10, -4 },
{ 62645, 10, -4 },
{ 69178, 10, -4 },
{ 60499, 10, -4 },
{ 25247, 10, -4 },
{ 62198, 10, -4 },
{ 64455, 10, -4 },
{ 60388, 10, -4 },
{ 58578, 10, -4 },
{ 58131, 10, -4 },
{ 78022, 10, -4 },
{ 50443, 10, -4 },
{ 64009, 10, -4 },
{ 73954, 10, -4 },
{ 52253, 10, -4 },
{ 46375, 10, -4 },
{ 87967, 10, -4 },
{ 744, 10, -2 },
{ 93845, 10, -4 },
{ 3643, 10, -3 },
{ 85754, 10, -4 },
{ 99722, 10, -4 },
{ 5716, 10, -3 },
{ 37761, 10, -4 },
{ 62548, 10, -4 },
{ 66533, 10, -4 },
{ 66533, 10, -4 },
{ 62548, 10, -4 },
{ 55026, 10, -4 },
{ 46322, 10, -4 },
{ 48334, 10, -4 },
{ 40577, 10, -4 },
{ 38013, 10, -4 },
{ 74382, 10, -4 },
{ 28608, 10, -4 },
{ 37604, 10, -4 },
{ 53763, 10, -4 },
{ 57775, 10, -4 },
{ 79802, 10, -4 },
{ 83814, 10, -4 },
{ 40702, 10, -4 },
{ 47415, 10, -4 },
{ 83844, 10, -4 },
{ 79885, 10, -4 },
{ 62891, 10, -4 },
{ 79879, 10, -4 },
{ 83891, 10, -4 },
{ 46184, 10, -4 },
{ 37706, 10, -4 },
{ 39942, 10, -4 },
{ 62786, 10, -4 },
{ 68962, 10, -4 },
{ 75186, 10, -4 },
{ 83921, 10, -4 },
{ 79962, 10, -4 },
{ 68811, 10, -4 },
{ 73182, 10, -4 },
{ 65211, 10, -4 },
{ 58401, 10, -4 },
{ 54389, 10, -4 },
{ 2, 10, 0 },
{ 25223, 10, -4 },
{ 1989, 10, -3 },
{ 34369, 10, -4 },
{ 66977, 10, -4 },
{ 66554, 10, -4 },
{ 52411, 10, -4 },
{ 64297, 10, -4 },
{ 80543, 10, -4 },
{ 50875, 10, -4 },
{ 44427, 10, -4 },
{ 58436, 10, -4 },
{ 65718, 10, -4 },
{ 73522, 10, -4 },
{ 7997, 10, -3 },
{ 49731, 10, -4 },
{ 93539, 10, -4 },
{ 86258, 10, -4 },
{ 75049, 10, -4 },
{ 80567, 10, -4 },
{ 73752, 10, -4 },
{ 35782, 10, -4 },
{ 30264, 10, -4 },
{ 37078, 10, -4 },
{ 45664, 10, -4 },
{ 8211, 10, -3 },
{ 80738, 10, -4 },
{ 89399, 10, -4 },
{ 101287, 10, -4 },
{ 113312, 10, -4 }
},
y {
{ 3894, 10, -4 },
{ 29309, 10, -4 },
{ -6984, 10, -4 },
{ 7452, 10, -3 },
{ 8452, 10, -3 },
{ 13863, 10, -4 },
{ 4962, 10, -3 },
{ -59036, 10, -4 },
{ -67126, 10, -4 },
{ -78352, 10, -4 },
{ -76383, 10, -4 },
{ -89306, 10, -4 },
{ -99486, 10, -4 },
{ -1106, 10, -4 },
{ 18894, 10, -4 },
{ 13894, 10, -4 },
{ 3894, 10, -4 },
{ 13894, 10, -4 },
{ 6452, 10, -3 },
{ 59553, 10, -4 },
{ 34587, 10, -4 },
{ -6984, 10, -4 },
{ 59487, 10, -4 },
{ 18963, 10, -4 },
{ 79486, 10, -4 },
{ 44587, 10, -4 },
{ 49554, 10, -4 },
{ 64453, 10, -4 },
{ -16494, 10, -4 },
{ 74453, 10, -4 },
{ 29379, 10, -4 },
{ -16494, 10, -4 },
{ 84453, 10, -4 },
{ 64587, 10, -4 },
{ 49487, 10, -4 },
{ 94453, 10, -4 },
{ -24584, 10, -4 },
{ 99486, 10, -4 },
{ 9452, 10, -3 },
{ 34345, 10, -4 },
{ -68171, 10, -4 },
{ -4181, 10, -3 },
{ -50945, 10, -4 },
{ -3372, 10, -3 },
{ -77306, 10, -4 },
{ -75216, 10, -4 },
{ -51991, 10, -4 },
{ -85397, 10, -4 },
{ -84351, 10, -4 },
{ -69216, 10, -4 },
{ -61126, 10, -4 },
{ -7417, 10, -3 },
{ -40765, 10, -4 },
{ -82261, 10, -4 },
{ -62171, 10, -4 },
{ -88139, 10, -4 },
{ -90351, 10, -4 },
{ 21953, 10, -4 },
{ 10753, 10, -4 },
{ -1932, 10, -4 },
{ 4971, 10, -4 },
{ 12818, 10, -4 },
{ 1972, 10, -3 },
{ 67641, 10, -4 },
{ 56474, 10, -4 },
{ 37656, 10, -4 },
{ -1614, 10, -4 },
{ -9505, 10, -4 },
{ 56366, 10, -4 },
{ 22011, 10, -4 },
{ 41508, 10, -4 },
{ 43719, 10, -4 },
{ 50606, 10, -4 },
{ 58619, 10, -4 },
{ 65506, 10, -4 },
{ -17783, 10, -4 },
{ -2266, 10, -3 },
{ 73353, 10, -4 },
{ 80271, 10, -4 },
{ -15524, 10, -4 },
{ 78619, 10, -4 },
{ 85506, 10, -4 },
{ 69944, 10, -4 },
{ 67707, 10, -4 },
{ 59229, 10, -4 },
{ 49511, 10, -4 },
{ 43287, 10, -4 },
{ 49463, 10, -4 },
{ 93353, 10, -4 },
{ 100271, 10, -4 },
{ -23936, 10, -4 },
{ 10422, 10, -3 },
{ 104251, 10, -4 },
{ 100354, 10, -4 },
{ 93467, 10, -4 },
{ 16901, 10, -4 },
{ 40545, 10, -4 },
{ 31225, 10, -4 },
{ 5582, 10, -3 },
{ -36146, 10, -4 },
{ -50297, 10, -4 },
{ -34368, 10, -4 },
{ -76658, 10, -4 },
{ -69552, 10, -4 },
{ -45806, 10, -4 },
{ -50491, 10, -4 },
{ -88114, 10, -4 },
{ -91356, 10, -4 },
{ -90536, 10, -4 },
{ -85851, 10, -4 },
{ -7488, 10, -3 },
{ -71453, 10, -4 },
{ -68211, 10, -4 },
{ -46931, 10, -4 },
{ -40117, 10, -4 },
{ -34598, 10, -4 },
{ -56005, 10, -4 },
{ -62819, 10, -4 },
{ -68337, 10, -4 },
{ -84016, 10, -4 },
{ -83123, 10, -4 },
{ -91783, 10, -4 },
{ -93154, 10, -4 },
{ -70217, 10, -4 },
{ -94322, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wavy,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
wavy,
wedge-down,
wedge-down
},
aid1 {
14,
15,
16,
19,
20,
21,
23,
24,
25,
26,
32,
41,
42,
43,
45,
46,
54
},
aid2 {
1,
18,
1,
4,
34,
31,
35,
6,
4,
7,
37,
9,
53,
47,
10,
52,
11
}
}
}
}
}
},
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 { 152, 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 13
},
{
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 10
},
{
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 '00000371F07C3C000000000000000000000000000001200000002448
91224000000000900000001A00000800000D54A08002020800000600880220D208020000002000
0008080140000811141200210022500005C0000F3003CAE8FC8E00000000000000000000000000
000000000000000000'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 "(2R)-2-hydroxy-3-[(6R,8S)-11-hydroxy-2-[(E,1R)-3-[(2
'S,4R,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.
5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]p
yran-6,5'-tetrahydrofuran]-2
'-yl]-1-methyl-allyl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methyl-pr
opanoic acid"
},
{
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 "(2R)-2-hydroxy-3-[(6R,8S)-11-hydroxy-2-[(E,2R)-4-[(2
'S,4R,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.
5]undecan-2-yl]butyl]-3-methylene-2
'-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5
'-oxolane]yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-met
hylpropanoic acid"
},
{
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 "(2R)-2-hydroxy-3-[(6R,8S)-11-hydroxy-
2-[(E,2R)-4-[(2'S,4R,6R)-4-hydroxy-2-[
(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspi
ro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahyd
ro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4
-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid"
},
{
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 "(2R)-2-hydroxy-3-[(6R,8S)-11-hydroxy-2-[(E,2R)-4-[(2
'S,4R,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.
5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]
pyran-6,5'-oxolane]-2
'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropa
noic acid"
},
{
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 "(2R)-2-methyl-3-[(6R,8S)-4-methyl-2-[(E,2R)-4-[(2
'S,4R,6R)-2-[(1S,3S)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-ox
idanyl-butyl]-3-methylidene-4-oxidanyl-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,
2-b]pyran-6,5'-oxolane]-2
'-yl]but-3-en-2-yl]-11-oxidanyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-oxidanyl
-propanoic acid"
},
{
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 "(2R)-2-hydroxy-3-[(6R,8S)-11-hydroxy-2-[(E,1R)-3-[(2
'S,4R,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.
5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]p
yran-6,5'-tetrahydrofuran]-2
'-yl]-1-methyl-allyl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methyl-pr
opionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(
54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)
29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26
-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-
,31+,32+,33?,34?,35?,36-,37?,38?,39?,41-,42+,43-,44-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QNDVLZJODHBUFM-HXLVDSJGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "804.46599222"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H68O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "805.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=
CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)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]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H](C3C(=C)[C@H](C4
C(O3)CC[C@]5(O4)CC[C@H](O5)/C=C/[C@@H](C)C6CC(=C[C@@]7(O6)C(CC[C@H](O7)C[C@](C
)(C(=O)O)O)O)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 { 183, 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 "804.46599222"
}
},
count {
heavy-atom 57,
atom-chiral 17,
atom-chiral-def 11,
atom-chiral-undef 6,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}