PC-Compounds ::= {
{
id {
id cid 166925
},
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
},
element {
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52
},
aid2 {
21,
97,
19,
34,
35,
34,
7,
8,
10,
20,
7,
9,
17,
22,
19,
53,
12,
16,
24,
11,
13,
54,
11,
55,
56,
57,
58,
14,
25,
21,
30,
31,
15,
26,
59,
18,
27,
32,
18,
60,
61,
23,
62,
63,
64,
65,
25,
66,
67,
68,
23,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
28,
79,
80,
29,
81,
82,
29,
33,
34,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
36,
98,
99,
37,
100,
101,
38,
102,
103,
39,
104,
105,
40,
106,
107,
41,
108,
109,
42,
110,
111,
43,
112,
113,
44,
114,
115,
45,
116,
117,
46,
118,
119,
47,
120,
121,
48,
122,
123,
49,
124,
125,
50,
126,
127,
51,
128,
129,
52,
130,
131,
132,
133,
134
},
order {
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 7,
top 10,
bottom 8,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 17,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 6,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 12,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 11,
bottom 13,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 26,
bottom 15,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 18,
bottom 27,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 23,
bottom 13,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 33,
bottom 29,
below 34,
parity counterclockwise,
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
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 53307, 10, -4 },
{ 112187, 10, -4 },
{ 97088, 10, -4 },
{ 70628, 10, -4 },
{ 52868, 10, -4 },
{ 61968, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 70789, 10, -4 },
{ 61808, 10, -4 },
{ 79288, 10, -4 },
{ 43433, 10, -4 },
{ 88228, 10, -4 },
{ 97288, 10, -4 },
{ 88228, 10, -4 },
{ 43599, 10, -4 },
{ 97288, 10, -4 },
{ 61968, 10, -4 },
{ 77056, 10, -4 },
{ 34037, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 82709, 10, -4 },
{ 70628, 10, -4 },
{ 87977, 10, -4 },
{ 106726, 10, -4 },
{ 97288, 10, -4 },
{ 106726, 10, -4 },
{ 38467, 10, -4 },
{ 48466, 10, -4 },
{ 105987, 10, -4 },
{ 92188, 10, -4 },
{ 102188, 10, -4 },
{ 117087, 10, -4 },
{ 127086, 10, -4 },
{ 131986, 10, -4 },
{ 141985, 10, -4 },
{ 146884, 10, -4 },
{ 156884, 10, -4 },
{ 161783, 10, -4 },
{ 171783, 10, -4 },
{ 176682, 10, -4 },
{ 186681, 10, -4 },
{ 191581, 10, -4 },
{ 20158, 10, -3 },
{ 20648, 10, -3 },
{ 216479, 10, -4 },
{ 221379, 10, -4 },
{ 231378, 10, -4 },
{ 236278, 10, -4 },
{ 246277, 10, -4 },
{ 69329, 10, -4 },
{ 52811, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 95522, 10, -4 },
{ 84182, 10, -4 },
{ 92164, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 99379, 10, -4 },
{ 103397, 10, -4 },
{ 72306, 10, -4 },
{ 81041, 10, -4 },
{ 81805, 10, -4 },
{ 28686, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 76884, 10, -4 },
{ 8483, 10, -3 },
{ 88535, 10, -4 },
{ 70628, 10, -4 },
{ 85752, 10, -4 },
{ 81894, 10, -4 },
{ 108817, 10, -4 },
{ 112835, 10, -4 },
{ 112835, 10, -4 },
{ 108817, 10, -4 },
{ 33085, 10, -4 },
{ 35387, 10, -4 },
{ 43848, 10, -4 },
{ 43109, 10, -4 },
{ 51587, 10, -4 },
{ 53824, 10, -4 },
{ 102928, 10, -4 },
{ 11138, 10, -3 },
{ 109045, 10, -4 },
{ 97522, 10, -4 },
{ 89027, 10, -4 },
{ 86855, 10, -4 },
{ 2, 10, 0 },
{ 118093, 10, -4 },
{ 111236, 10, -4 },
{ 12608, 10, -3 },
{ 132936, 10, -4 },
{ 132991, 10, -4 },
{ 126135, 10, -4 },
{ 140979, 10, -4 },
{ 147835, 10, -4 },
{ 14789, 10, -3 },
{ 141034, 10, -4 },
{ 155878, 10, -4 },
{ 162734, 10, -4 },
{ 162789, 10, -4 },
{ 155933, 10, -4 },
{ 170777, 10, -4 },
{ 177633, 10, -4 },
{ 177688, 10, -4 },
{ 170832, 10, -4 },
{ 185676, 10, -4 },
{ 192532, 10, -4 },
{ 192587, 10, -4 },
{ 185731, 10, -4 },
{ 200574, 10, -4 },
{ 207431, 10, -4 },
{ 207486, 10, -4 },
{ 20063, 10, -3 },
{ 215473, 10, -4 },
{ 222329, 10, -4 },
{ 222385, 10, -4 },
{ 215528, 10, -4 },
{ 230372, 10, -4 },
{ 237228, 10, -4 },
{ 237283, 10, -4 },
{ 230427, 10, -4 },
{ 246349, 10, -4 },
{ 252476, 10, -4 },
{ 246205, 10, -4 }
},
y {
{ -6574, 10, -3 },
{ -30216, 10, -4 },
{ -462, 10, -3 },
{ 3866, 10, -4 },
{ -50216, 10, -4 },
{ -50285, 10, -4 },
{ -45216, 10, -4 },
{ -45216, 10, -4 },
{ -60701, 10, -4 },
{ -60632, 10, -4 },
{ -65909, 10, -4 },
{ -35216, 10, -4 },
{ -66198, 10, -4 },
{ -2987, 10, -3 },
{ -35008, 10, -4 },
{ -50563, 10, -4 },
{ -44644, 10, -4 },
{ -45425, 10, -4 },
{ -35216, 10, -4 },
{ -57877, 10, -4 },
{ -60773, 10, -4 },
{ -40285, 10, -4 },
{ -49924, 10, -4 },
{ -54613, 10, -4 },
{ -30216, 10, -4 },
{ -19023, 10, -4 },
{ -29656, 10, -4 },
{ -13454, 10, -4 },
{ -18806, 10, -4 },
{ -74878, 10, -4 },
{ -74839, 10, -4 },
{ -39941, 10, -4 },
{ -4852, 10, -4 },
{ -4736, 10, -4 },
{ 4097, 10, -4 },
{ 4213, 10, -4 },
{ 1293, 10, -3 },
{ 13046, 10, -4 },
{ 21763, 10, -4 },
{ 21879, 10, -4 },
{ 30596, 10, -4 },
{ 30712, 10, -4 },
{ 3943, 10, -3 },
{ 39545, 10, -4 },
{ 48263, 10, -4 },
{ 48378, 10, -4 },
{ 57096, 10, -4 },
{ 57211, 10, -4 },
{ 65929, 10, -4 },
{ 66044, 10, -4 },
{ 74762, 10, -4 },
{ 74878, 10, -4 },
{ -40966, 10, -4 },
{ -66901, 10, -4 },
{ -66436, 10, -4 },
{ -59477, 10, -4 },
{ -70669, 10, -4 },
{ -70638, 10, -4 },
{ -25507, 10, -4 },
{ -55261, 10, -4 },
{ -55353, 10, -4 },
{ -39978, 10, -4 },
{ -39824, 10, -4 },
{ -51262, 10, -4 },
{ -44364, 10, -4 },
{ -61862, 10, -4 },
{ -62626, 10, -4 },
{ -53892, 10, -4 },
{ -57642, 10, -4 },
{ -40333, 10, -4 },
{ -34085, 10, -4 },
{ -40237, 10, -4 },
{ -44071, 10, -4 },
{ -50937, 10, -4 },
{ -56734, 10, -4 },
{ -60439, 10, -4 },
{ -52492, 10, -4 },
{ -24016, 10, -4 },
{ -13236, 10, -4 },
{ -20225, 10, -4 },
{ -35493, 10, -4 },
{ -28595, 10, -4 },
{ -19867, 10, -4 },
{ -12969, 10, -4 },
{ -71798, 10, -4 },
{ -80259, 10, -4 },
{ -77957, 10, -4 },
{ -7796, 10, -3 },
{ -80196, 10, -4 },
{ -71718, 10, -4 },
{ -45334, 10, -4 },
{ -43, 10, -1 },
{ -34548, 10, -4 },
{ -169, 10, -3 },
{ 481, 10, -4 },
{ -8014, 10, -4 },
{ -62619, 10, -4 },
{ 10215, 10, -4 },
{ 615, 10, -3 },
{ -1905, 10, -4 },
{ 216, 10, -3 },
{ 19048, 10, -4 },
{ 14983, 10, -4 },
{ 6928, 10, -4 },
{ 10993, 10, -4 },
{ 27881, 10, -4 },
{ 23816, 10, -4 },
{ 15761, 10, -4 },
{ 19826, 10, -4 },
{ 36714, 10, -4 },
{ 32649, 10, -4 },
{ 24594, 10, -4 },
{ 28659, 10, -4 },
{ 45547, 10, -4 },
{ 41482, 10, -4 },
{ 33427, 10, -4 },
{ 37492, 10, -4 },
{ 5438, 10, -3 },
{ 50316, 10, -4 },
{ 4226, 10, -3 },
{ 46325, 10, -4 },
{ 63214, 10, -4 },
{ 59149, 10, -4 },
{ 51094, 10, -4 },
{ 55158, 10, -4 },
{ 72047, 10, -4 },
{ 67982, 10, -4 },
{ 59927, 10, -4 },
{ 63992, 10, -4 },
{ 8088, 10, -3 },
{ 76815, 10, -4 },
{ 68678, 10, -4 },
{ 74949, 10, -4 },
{ 81077, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
14,
15,
21,
28
},
aid2 {
20,
22,
53,
24,
11,
59,
32,
1,
33
}
}
}
}
}
},
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 { 125, 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 4
},
{
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 1
},
{
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 19
},
{
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 '00000371F07C38000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F14A080020208000006008802A0D208000000002000
0000080100004800101200010002400004800008010388C8F08F8000000000000000C000060000
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 "octadecyl
(2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-
13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate"
},
{
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 "(2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9
,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene
-2-carboxylic acid octadecyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "octadecyl
(2R,4aS,6aR,6aS,6b
R,10S,12aS,14bS)-10-hydroxy-2,4a
,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8
a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "octadecyl
(2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-
13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "octadecyl
(2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl
-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbo
xylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-13-keto-2,4a
,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen
e-2-carboxylic acid stearyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21
-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46
(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/
t37-,39?,40+,41-,44-,45-,46+,47-,48-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WNIFXKPDILJURQ-WOJAWXFMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 156, 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 "722.62131109"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C48H82O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "723.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCCCCOC(=O)C1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(
CCC(C5(C)C)O)C)C)C2C1)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)
[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]2C1)C)C)C"
},
{
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 { 636, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "722.62131109"
}
},
count {
heavy-atom 52,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}