PC-Compounds ::= {
{
id {
id cid 45479870
},
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 {
na,
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,
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
},
charge {
{
aid 1,
value 1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
39,
40,
40,
40,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
55,
55,
55
},
aid2 {
11,
14,
15,
15,
16,
16,
21,
19,
31,
22,
95,
26,
97,
42,
45,
36,
41,
119,
54,
54,
125,
126,
17,
19,
27,
18,
22,
20,
30,
18,
56,
57,
58,
59,
25,
60,
24,
33,
61,
23,
29,
62,
32,
63,
24,
34,
64,
65,
66,
28,
67,
68,
28,
31,
35,
69,
70,
71,
72,
73,
36,
37,
74,
32,
75,
40,
76,
77,
78,
79,
80,
81,
82,
83,
46,
84,
85,
38,
48,
86,
87,
41,
49,
88,
41,
42,
50,
89,
91,
92,
93,
90,
43,
94,
44,
52,
96,
47,
98,
99,
47,
51,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
53,
54,
115,
116,
117,
118,
55,
120,
121,
122,
123,
124
},
order {
ionic,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 14,
above 2,
top 17,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 18,
bottom 3,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 20,
bottom 4,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 14,
bottom 25,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 24,
bottom 33,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 23,
bottom 29,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 15,
bottom 32,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 34,
bottom 24,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 31,
bottom 28,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 21,
top 37,
bottom 36,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 40,
bottom 26,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 36,
top 49,
bottom 41,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 41,
top 42,
bottom 50,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 39,
bottom 38,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 39,
bottom 43,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 42,
top 52,
bottom 44,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 51,
bottom 47,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 45,
top 53,
bottom 54,
below 115,
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,
125,
126
},
conformers {
{
x {
{ 0, 10, 0 },
{ 112013, 10, -4 },
{ 95263, 10, -4 },
{ 86602, 10, -4 },
{ 100263, 10, -4 },
{ 121244, 10, -4 },
{ 113923, 10, -4 },
{ 25981, 10, -4 },
{ 60622, 10, -4 },
{ 43301, 10, -4 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 63306, 10, -4 },
{ 108923, 10, -4 },
{ 103923, 10, -4 },
{ 95263, 10, -4 },
{ 98923, 10, -4 },
{ 95833, 10, -4 },
{ 108923, 10, -4 },
{ 95263, 10, -4 },
{ 77942, 10, -4 },
{ 112583, 10, -4 },
{ 77942, 10, -4 },
{ 86602, 10, -4 },
{ 117583, 10, -4 },
{ 108923, 10, -4 },
{ 118434, 10, -4 },
{ 117583, 10, -4 },
{ 69282, 10, -4 },
{ 103923, 10, -4 },
{ 100263, 10, -4 },
{ 112583, 10, -4 },
{ 103923, 10, -4 },
{ 69282, 10, -4 },
{ 103923, 10, -4 },
{ 60622, 10, -4 },
{ 69282, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 91602, 10, -4 },
{ 43301, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 108923, 10, -4 },
{ 866, 10, -3 },
{ 60622, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 92858, 10, -4 },
{ 99571, 10, -4 },
{ 92733, 10, -4 },
{ 90169, 10, -4 },
{ 101562, 10, -4 },
{ 95263, 10, -4 },
{ 85304, 10, -4 },
{ 117953, 10, -4 },
{ 72573, 10, -4 },
{ 90588, 10, -4 },
{ 82617, 10, -4 },
{ 123689, 10, -4 },
{ 119704, 10, -4 },
{ 116518, 10, -4 },
{ 12433, 10, -3 },
{ 12035, 10, -3 },
{ 119704, 10, -4 },
{ 123689, 10, -4 },
{ 74651, 10, -4 },
{ 103923, 10, -4 },
{ 94893, 10, -4 },
{ 117953, 10, -4 },
{ 107023, 10, -4 },
{ 109292, 10, -4 },
{ 100823, 10, -4 },
{ 72382, 10, -4 },
{ 63913, 10, -4 },
{ 66182, 10, -4 },
{ 99174, 10, -4 },
{ 99174, 10, -4 },
{ 71403, 10, -4 },
{ 75388, 10, -4 },
{ 46592, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 88503, 10, -4 },
{ 86233, 10, -4 },
{ 94702, 10, -4 },
{ 33342, 10, -4 },
{ 126613, 10, -4 },
{ 2269, 10, -3 },
{ 120123, 10, -4 },
{ 2554, 10, -4 },
{ 654, 10, -3 },
{ 24682, 10, -4 },
{ 103554, 10, -4 },
{ 112023, 10, -4 },
{ 114292, 10, -4 },
{ 654, 10, -3 },
{ 2554, 10, -4 },
{ 57522, 10, -4 },
{ 55252, 10, -4 },
{ 63722, 10, -4 },
{ 45762, 10, -4 },
{ 51962, 10, -4 },
{ 58162, 10, -4 },
{ 28441, 10, -4 },
{ 34641, 10, -4 },
{ 40841, 10, -4 },
{ 1732, 10, -3 },
{ 1112, 10, -3 },
{ 1732, 10, -3 },
{ 23521, 10, -4 },
{ 37932, 10, -4 },
{ 28101, 10, -4 },
{ 32087, 10, -4 },
{ 32181, 10, -4 },
{ 25981, 10, -4 },
{ 19781, 10, -4 },
{ 68676, 10, -4 },
{ 57937, 10, -4 }
},
y {
{ 128078, 10, -4 },
{ 622, 10, -2 },
{ 73078, 10, -4 },
{ 78078, 10, -4 },
{ 3769, 10, -3 },
{ 68078, 10, -4 },
{ 1403, 10, -3 },
{ 93078, 10, -4 },
{ 93078, 10, -4 },
{ 93078, 10, -4 },
{ 123078, 10, -4 },
{ 108078, 10, -4 },
{ 149278, 10, -4 },
{ 5269, 10, -3 },
{ 68078, 10, -4 },
{ 83078, 10, -4 },
{ 5269, 10, -3 },
{ 622, 10, -2 },
{ 4269, 10, -3 },
{ 93078, 10, -4 },
{ 83078, 10, -4 },
{ 73078, 10, -4 },
{ 93078, 10, -4 },
{ 98078, 10, -4 },
{ 3769, 10, -3 },
{ 2269, 10, -3 },
{ 496, 10, -2 },
{ 2769, 10, -3 },
{ 78078, 10, -4 },
{ 88078, 10, -4 },
{ 2769, 10, -3 },
{ 83078, 10, -4 },
{ 98078, 10, -4 },
{ 98078, 10, -4 },
{ 1403, 10, -3 },
{ 83078, 10, -4 },
{ 68078, 10, -4 },
{ 78078, 10, -4 },
{ 78078, 10, -4 },
{ 2269, 10, -3 },
{ 83078, 10, -4 },
{ 83078, 10, -4 },
{ 78078, 10, -4 },
{ 83078, 10, -4 },
{ 98078, 10, -4 },
{ 5369, 10, -4 },
{ 93078, 10, -4 },
{ 63078, 10, -4 },
{ 68078, 10, -4 },
{ 68078, 10, -4 },
{ 108078, 10, -4 },
{ 68078, 10, -4 },
{ 113078, 10, -4 },
{ 113078, 10, -4 },
{ 123078, 10, -4 },
{ 51401, 10, -4 },
{ 46524, 10, -4 },
{ 6757, 10, -3 },
{ 59679, 10, -4 },
{ 4694, 10, -3 },
{ 99278, 10, -4 },
{ 87328, 10, -4 },
{ 76178, 10, -4 },
{ 89978, 10, -4 },
{ 102828, 10, -4 },
{ 102828, 10, -4 },
{ 36613, 10, -4 },
{ 43516, 10, -4 },
{ 43703, 10, -4 },
{ 47684, 10, -4 },
{ 55496, 10, -4 },
{ 21864, 10, -4 },
{ 28766, 10, -4 },
{ 74978, 10, -4 },
{ 94278, 10, -4 },
{ 3079, 10, -3 },
{ 86178, 10, -4 },
{ 92709, 10, -4 },
{ 101178, 10, -4 },
{ 103448, 10, -4 },
{ 103448, 10, -4 },
{ 101178, 10, -4 },
{ 92709, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 62252, 10, -4 },
{ 69155, 10, -4 },
{ 74978, 10, -4 },
{ 74978, 10, -4 },
{ 86178, 10, -4 },
{ 28059, 10, -4 },
{ 1959, 10, -3 },
{ 1732, 10, -3 },
{ 87328, 10, -4 },
{ 71178, 10, -4 },
{ 74978, 10, -4 },
{ 1403, 10, -3 },
{ 84155, 10, -4 },
{ 77252, 10, -4 },
{ 102328, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 98904, 10, -4 },
{ 92002, 10, -4 },
{ 68448, 10, -4 },
{ 59978, 10, -4 },
{ 57709, 10, -4 },
{ 68078, 10, -4 },
{ 61878, 10, -4 },
{ 68078, 10, -4 },
{ 68078, 10, -4 },
{ 61878, 10, -4 },
{ 68078, 10, -4 },
{ 114278, 10, -4 },
{ 68078, 10, -4 },
{ 61878, 10, -4 },
{ 68078, 10, -4 },
{ 96178, 10, -4 },
{ 107252, 10, -4 },
{ 114155, 10, -4 },
{ 123078, 10, -4 },
{ 129278, 10, -4 },
{ 123078, 10, -4 },
{ 152378, 10, -4 },
{ 152378, 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-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
14,
15,
16,
19,
20,
21,
22,
23,
26,
29,
31,
38,
39,
41,
42,
43,
45,
51
},
aid2 {
27,
2,
4,
60,
33,
62,
6,
34,
7,
37,
40,
49,
50,
10,
94,
52,
100,
53
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 133, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371F07C3C200000000000000000000000000001200000002448
91000000000000000000001A00000800000D54A080020208000006008800A0D208000000002000
0008080100000811141600210022500005E0000F3003C8ECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S
,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-1
5-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]
-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate;
hydrate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S
,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-2-oxanyl]-15-hydroxy-3,
10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4
-methyl-5-oxooctan-2-yl]-5-methyl-2-oxanyl]butanoate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2R)-2-[(2R,5S,6R)-6-[(
2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-
ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadi
spiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-
5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S
,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,
10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4
-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S
,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-oxidanyl-oxan-2-yl]-3,10,12-tri
methyl-15-oxidanyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-4-methyl
-3-oxidanyl-5-oxidanylidene-octan-2-yl]-5-methyl-oxan-2-yl]butanoate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S
,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-1
5-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]
-2-hydroxy-4-keto-1,3-dimethyl-heptyl]-5-methyl-tetrahydropyran-2-yl]butyrate;
hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C42H70O11.Na.H2O/c1-11-29(38(46)47)31-15-14-23(4)
36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42
(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;;/h16,19,23-34,36-37,4
3-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);;1H2/q;+1;/p-1/t23-,24-,25+,26-,
27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GCVPRXBFNOZQIX-MMUBVBEESA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "790.48432198"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H71NaO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "791.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3
)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C
(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@
H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].O.[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 165, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "790.48432198"
}
},
count {
heavy-atom 55,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}