PC-Compounds ::= {
{
id {
id cid 6473866
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
49,
50,
50,
50,
51,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57
},
aid2 {
14,
18,
16,
45,
19,
47,
18,
85,
33,
43,
27,
55,
24,
28,
114,
32,
42,
123,
43,
52,
30,
32,
35,
16,
19,
58,
17,
18,
22,
59,
17,
60,
61,
62,
24,
20,
63,
21,
64,
65,
31,
41,
66,
67,
68,
69,
25,
26,
36,
70,
32,
27,
71,
72,
29,
73,
74,
28,
75,
29,
76,
77,
78,
34,
43,
79,
44,
80,
81,
37,
40,
82,
38,
83,
84,
39,
86,
87,
40,
88,
42,
48,
89,
39,
90,
91,
92,
93,
50,
94,
95,
96,
46,
97,
51,
53,
98,
99,
100,
52,
101,
102,
103,
104,
105,
106,
107,
108,
51,
52,
54,
109,
110,
111,
112,
113,
115,
116,
117,
56,
118,
119,
120,
121,
122,
57,
124,
125,
126
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 16,
bottom 19,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 17,
top 22,
bottom 18,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 14,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 15,
bottom 4,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 20,
bottom 14,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 41,
bottom 31,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 25,
top 26,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 28,
bottom 25,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 27,
bottom 29,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 13,
top 34,
bottom 43,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 37,
bottom 40,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 33,
top 42,
bottom 48,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 46,
bottom 37,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 51,
top 54,
bottom 52,
below 109,
parity counterclockwise,
type tetrahedral
},
planar {
left 36,
ltop 23,
lbottom 88,
right 40,
rtop 50,
rbottom 33,
parity opposite,
type planar
},
planar {
left 44,
ltop 31,
lbottom 53,
right 51,
rtop 49,
rbottom 113,
parity same,
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
},
conformers {
{
x {
{ 8589, 10, -3 },
{ 82527, 10, -4 },
{ 69153, 10, -4 },
{ 822, 10, -2 },
{ 80032, 10, -4 },
{ 118162, 10, -4 },
{ 109949, 10, -4 },
{ 111322, 10, -4 },
{ 115968, 10, -4 },
{ 64016, 10, -4 },
{ 88692, 10, -4 },
{ 36742, 10, -4 },
{ 106012, 10, -4 },
{ 7589, 10, -3 },
{ 9607, 10, -3 },
{ 80867, 10, -4 },
{ 91025, 10, -4 },
{ 9089, 10, -3 },
{ 7089, 10, -3 },
{ 6089, 10, -3 },
{ 6089, 10, -3 },
{ 10378, 10, -3 },
{ 92038, 10, -4 },
{ 100889, 10, -4 },
{ 101886, 10, -4 },
{ 88618, 10, -4 },
{ 108314, 10, -4 },
{ 104894, 10, -4 },
{ 95046, 10, -4 },
{ 97352, 10, -4 },
{ 52229, 10, -4 },
{ 106012, 10, -4 },
{ 80032, 10, -4 },
{ 97352, 10, -4 },
{ 114673, 10, -4 },
{ 8561, 10, -3 },
{ 71371, 10, -4 },
{ 106012, 10, -4 },
{ 114673, 10, -4 },
{ 89031, 10, -4 },
{ 6955, 10, -3 },
{ 62711, 10, -4 },
{ 88692, 10, -4 },
{ 57229, 10, -4 },
{ 91898, 10, -4 },
{ 53052, 10, -4 },
{ 59757, 10, -4 },
{ 71371, 10, -4 },
{ 45981, 10, -4 },
{ 98879, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 67144, 10, -4 },
{ 3732, 10, -3 },
{ 12459, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 75988, 10, -4 },
{ 100781, 10, -4 },
{ 7502, 10, -3 },
{ 8994, 10, -3 },
{ 96854, 10, -4 },
{ 76716, 10, -4 },
{ 5469, 10, -3 },
{ 6089, 10, -3 },
{ 66259, 10, -4 },
{ 99831, 10, -4 },
{ 10856, 10, -3 },
{ 107728, 10, -4 },
{ 94159, 10, -4 },
{ 99766, 10, -4 },
{ 107256, 10, -4 },
{ 84633, 10, -4 },
{ 83249, 10, -4 },
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{ 97166, 10, -4 },
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{ 97352, 10, -4 },
{ 4686, 10, -3 },
{ 49129, 10, -4 },
{ 85858, 10, -4 },
{ 95232, 10, -4 },
{ 91246, 10, -4 },
{ 82165, 10, -4 },
{ 116793, 10, -4 },
{ 120778, 10, -4 },
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{ 120778, 10, -4 },
{ 116793, 10, -4 },
{ 7265, 10, -3 },
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{ 5805, 10, -3 },
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{ 97708, 10, -4 },
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{ 55672, 10, -4 },
{ 47973, 10, -4 },
{ 57636, 10, -4 },
{ 53931, 10, -4 },
{ 61878, 10, -4 },
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{ 71371, 10, -4 },
{ 65171, 10, -4 },
{ 45981, 10, -4 },
{ 97802, 10, -4 },
{ 104985, 10, -4 },
{ 99955, 10, -4 },
{ 5956, 10, -3 },
{ 109201, 10, -4 },
{ 66334, 10, -4 },
{ 73291, 10, -4 },
{ 67953, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 12934, 10, -3 },
{ 128575, 10, -4 },
{ 119841, 10, -4 },
{ 69744, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ -57978, 10, -4 },
{ -5777, 10, -3 },
{ -25651, 10, -4 },
{ -5119, 10, -4 },
{ 3685, 10, -3 },
{ -34835, 10, -4 },
{ 55644, 10, -4 },
{ -19183, 10, -4 },
{ -5034, 10, -4 },
{ -20119, 10, -4 },
{ 4225, 10, -4 },
{ -10119, 10, -4 },
{ -39262, 10, -4 },
{ -39339, 10, -4 },
{ -48117, 10, -4 },
{ -48156, 10, -4 },
{ -30601, 10, -4 },
{ -47922, 10, -4 },
{ -47922, 10, -4 },
{ -37922, 10, -4 },
{ -45708, 10, -4 },
{ 32663, 10, -4 },
{ -30601, 10, -4 },
{ 30926, 10, -4 },
{ 4206, 10, -3 },
{ 38587, 10, -4 },
{ 47984, 10, -4 },
{ 4972, 10, -3 },
{ -5119, 10, -4 },
{ -32922, 10, -4 },
{ -20119, 10, -4 },
{ 4881, 10, -4 },
{ 4881, 10, -4 },
{ -5119, 10, -4 },
{ 25002, 10, -4 },
{ 9881, 10, -4 },
{ 9881, 10, -4 },
{ 4881, 10, -4 },
{ 15605, 10, -4 },
{ -32922, 10, -4 },
{ 4881, 10, -4 },
{ -10119, 10, -4 },
{ -24261, 10, -4 },
{ -6147, 10, -3 },
{ 7469, 10, -4 },
{ -61191, 10, -4 },
{ 19881, 10, -4 },
{ -9602, 10, -4 },
{ 13869, 10, -4 },
{ -14602, 10, -4 },
{ 398, 10, -4 },
{ -25567, 10, -4 },
{ -14602, 10, -4 },
{ 44511, 10, -4 },
{ -9602, 10, -4 },
{ -14602, 10, -4 },
{ -30762, 10, -4 },
{ -35308, 10, -4 },
{ -50181, 10, -4 },
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{ -50269, 10, -4 },
{ -50042, 10, -4 },
{ -47922, 10, -4 },
{ -54122, 10, -4 },
{ -41022, 10, -4 },
{ -50488, 10, -4 },
{ -49656, 10, -4 },
{ -40928, 10, -4 },
{ 26836, 10, -4 },
{ 251, 10, -2 },
{ 27826, 10, -4 },
{ 46809, 10, -4 },
{ 3896, 10, -3 },
{ 43336, 10, -4 },
{ 5381, 10, -3 },
{ 55546, 10, -4 },
{ 5282, 10, -3 },
{ -13619, 10, -4 },
{ -29822, 10, -4 },
{ -38291, 10, -4 },
{ 276, 10, -3 },
{ 10707, 10, -4 },
{ 3804, 10, -4 },
{ -19452, 10, -4 },
{ -10945, 10, -4 },
{ -4043, 10, -4 },
{ 26079, 10, -4 },
{ 12981, 10, -4 },
{ 1463, 10, -3 },
{ 1463, 10, -3 },
{ 3804, 10, -4 },
{ 10707, 10, -4 },
{ -38291, 10, -4 },
{ -29822, 10, -4 },
{ -27552, 10, -4 },
{ 793, 10, -4 },
{ -6728, 10, -3 },
{ -63635, 10, -4 },
{ -5566, 10, -3 },
{ 13088, 10, -4 },
{ 11025, 10, -4 },
{ -55365, 10, -4 },
{ -63312, 10, -4 },
{ -67017, 10, -4 },
{ 19881, 10, -4 },
{ 26081, 10, -4 },
{ 19881, 10, -4 },
{ -15802, 10, -4 },
{ 7763, 10, -4 },
{ 12792, 10, -4 },
{ 19975, 10, -4 },
{ -10828, 10, -4 },
{ 6147, 10, -3 },
{ -31714, 10, -4 },
{ -26376, 10, -4 },
{ -1942, 10, -3 },
{ -19352, 10, -4 },
{ -19352, 10, -4 },
{ 40525, 10, -4 },
{ 4926, 10, -3 },
{ 48496, 10, -4 },
{ -7406, 10, -4 },
{ -3402, 10, -4 },
{ -11502, 10, -4 },
{ -20802, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
14,
15,
16,
18,
19,
21,
23,
27,
28,
30,
33,
37,
42,
49
},
aid2 {
58,
22,
2,
4,
3,
41,
36,
6,
8,
79,
40,
48,
10,
54
}
}
}
}
}
},
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 { 148, 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 12
},
{
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 3
},
{
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 7
},
{
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 '00000371F07E3C000000000000000000000000000000000000003C48
80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000
00080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000
008000000000000000'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 "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-allyl-1
,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-v
inyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1
.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihyd
roxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25
-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22
.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14
-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-metho
xycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2
-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,1
6-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihyd
roxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25
-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22
.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-23,25-dime
thoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13
,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-prop-2-enyl-11,28-dioxa-4-azatricy
clo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-allyl-1
,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-v
inyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1
.04,9]octacos-18-ene-2,3,10,16-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8
)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(2
9(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,
36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,3
2-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJJXYPPXXYFBGM-LJIGMGMYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "803.48197664"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H69NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "804.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C
=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC"
},
{
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]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3
CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C
@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC"
},
{
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 { 178, 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 "803.48197664"
}
},
count {
heavy-atom 57,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}