PC-Compounds ::= {
{
id {
id cid 44630310
},
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,
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,
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 10,
value -1
},
{
aid 17,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
55,
55,
56,
56,
57,
57,
57,
58
},
aid2 {
32,
48,
33,
48,
51,
47,
106,
47,
49,
53,
50,
111,
52,
112,
53,
57,
54,
54,
55,
117,
56,
118,
58,
119,
59,
120,
59,
121,
122,
123,
124,
20,
21,
23,
34,
20,
22,
30,
36,
33,
60,
26,
29,
37,
24,
25,
61,
25,
62,
63,
32,
42,
43,
64,
65,
27,
38,
28,
39,
66,
31,
40,
45,
31,
67,
68,
35,
69,
70,
71,
72,
35,
73,
38,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
41,
86,
87,
44,
88,
89,
44,
46,
47,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
49,
104,
50,
105,
52,
107,
52,
54,
108,
109,
55,
110,
56,
113,
58,
114,
58,
59,
115,
116
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 18,
above 20,
top 23,
bottom 21,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 30,
bottom 22,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 19,
bottom 33,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 26,
bottom 29,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 25,
bottom 24,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 28,
bottom 39,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 31,
bottom 40,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 35,
bottom 24,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 39,
top 44,
bottom 46,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 1,
top 3,
bottom 49,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 48,
bottom 50,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 52,
bottom 49,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 3,
top 52,
bottom 54,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 50,
bottom 51,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 55,
bottom 9,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 53,
bottom 56,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 13,
top 58,
bottom 55,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 58,
bottom 59,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 14,
top 56,
bottom 57,
below 116,
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 {
{ 74436, 10, -4 },
{ 57485, 10, -4 },
{ 57115, 10, -4 },
{ 64512, 10, -4 },
{ 49648, 10, -4 },
{ 74436, 10, -4 },
{ 57115, 10, -4 },
{ 39795, 10, -4 },
{ 65775, 10, -4 },
{ 31134, 10, -4 },
{ 39795, 10, -4 },
{ 91756, 10, -4 },
{ 91756, 10, -4 },
{ 74436, 10, -4 },
{ 57115, 10, -4 },
{ 48455, 10, -4 },
{ 5369, 10, -4 },
{ 83446, 10, -4 },
{ 74685, 10, -4 },
{ 74805, 10, -4 },
{ 83408, 10, -4 },
{ 83686, 10, -4 },
{ 92566, 10, -4 },
{ 83811, 10, -4 },
{ 92686, 10, -4 },
{ 74728, 10, -4 },
{ 74528, 10, -4 },
{ 83488, 10, -4 },
{ 92488, 10, -4 },
{ 65186, 10, -4 },
{ 92528, 10, -4 },
{ 74436, 10, -4 },
{ 66126, 10, -4 },
{ 93288, 10, -4 },
{ 6506, 10, -3 },
{ 66044, 10, -4 },
{ 93262, 10, -4 },
{ 66087, 10, -4 },
{ 64988, 10, -4 },
{ 83529, 10, -4 },
{ 64779, 10, -4 },
{ 93811, 10, -4 },
{ 88878, 10, -4 },
{ 74112, 10, -4 },
{ 92089, 10, -4 },
{ 5478, 10, -3 },
{ 59646, 10, -4 },
{ 65775, 10, -4 },
{ 65775, 10, -4 },
{ 57115, 10, -4 },
{ 48455, 10, -4 },
{ 48455, 10, -4 },
{ 74436, 10, -4 },
{ 39795, 10, -4 },
{ 83096, 10, -4 },
{ 83096, 10, -4 },
{ 65775, 10, -4 },
{ 74436, 10, -4 },
{ 57115, 10, -4 },
{ 8215, 10, -3 },
{ 91079, 10, -4 },
{ 98686, 10, -4 },
{ 94589, 10, -4 },
{ 94844, 10, -4 },
{ 98782, 10, -4 },
{ 67267, 10, -4 },
{ 94556, 10, -4 },
{ 98601, 10, -4 },
{ 63163, 10, -4 },
{ 59065, 10, -4 },
{ 98633, 10, -4 },
{ 94641, 10, -4 },
{ 79811, 10, -4 },
{ 94388, 10, -4 },
{ 99389, 10, -4 },
{ 92188, 10, -4 },
{ 58964, 10, -4 },
{ 62902, 10, -4 },
{ 69165, 10, -4 },
{ 60687, 10, -4 },
{ 62923, 10, -4 },
{ 92209, 10, -4 },
{ 99372, 10, -4 },
{ 94316, 10, -4 },
{ 60706, 10, -4 },
{ 5886, 10, -3 },
{ 63011, 10, -4 },
{ 89634, 10, -4 },
{ 85642, 10, -4 },
{ 93858, 10, -4 },
{ 100011, 10, -4 },
{ 93763, 10, -4 },
{ 83532, 10, -4 },
{ 92019, 10, -4 },
{ 94223, 10, -4 },
{ 78067, 10, -4 },
{ 70084, 10, -4 },
{ 95251, 10, -4 },
{ 97422, 10, -4 },
{ 88928, 10, -4 },
{ 54685, 10, -4 },
{ 48581, 10, -4 },
{ 54876, 10, -4 },
{ 65775, 10, -4 },
{ 71145, 10, -4 },
{ 6133, 10, -3 },
{ 62484, 10, -4 },
{ 48455, 10, -4 },
{ 43086, 10, -4 },
{ 79805, 10, -4 },
{ 51746, 10, -4 },
{ 39795, 10, -4 },
{ 88465, 10, -4 },
{ 83096, 10, -4 },
{ 60406, 10, -4 },
{ 69066, 10, -4 },
{ 91756, 10, -4 },
{ 97126, 10, -4 },
{ 79805, 10, -4 },
{ 62484, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 8469, 10, -4 }
},
y {
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 8707, 10, -3 },
{ 110102, 10, -4 },
{ 94653, 10, -4 },
{ 105069, 10, -4 },
{ 120102, 10, -4 },
{ 8941, 10, -3 },
{ 105069, 10, -4 },
{ 78561, 10, -4 },
{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
{ 140795, 10, -4 },
{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
{ 118404, 10, -4 },
{ 120035, 10, -4 },
{ 140653, 10, -4 },
{ 151645, 10, -4 },
{ 151501, 10, -4 },
{ 78638, 10, -4 },
{ 6994, 10, -3 },
{ 157034, 10, -4 },
{ 145895, 10, -4 },
{ 151346, 10, -4 },
{ 160083, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 100791, 10, -4 },
{ 85217, 10, -4 },
{ 104079, 10, -4 },
{ 11093, 10, -3 },
{ 88841, 10, -4 },
{ 95785, 10, -4 },
{ 131064, 10, -4 },
{ 119361, 10, -4 },
{ 126243, 10, -4 },
{ 95271, 10, -4 },
{ 8842, 10, -3 },
{ 134537, 10, -4 },
{ 141451, 10, -4 },
{ 7001, 10, -3 },
{ 105775, 10, -4 },
{ 112977, 10, -4 },
{ 117978, 10, -4 },
{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
{ 102807, 10, -4 },
{ 94329, 10, -4 },
{ 112294, 10, -4 },
{ 117351, 10, -4 },
{ 124514, 10, -4 },
{ 123115, 10, -4 },
{ 141596, 10, -4 },
{ 134776, 10, -4 },
{ 150561, 10, -4 },
{ 157474, 10, -4 },
{ 72438, 10, -4 },
{ 78686, 10, -4 },
{ 84838, 10, -4 },
{ 66798, 10, -4 },
{ 64594, 10, -4 },
{ 73081, 10, -4 },
{ 161809, 10, -4 },
{ 161747, 10, -4 },
{ 140562, 10, -4 },
{ 149057, 10, -4 },
{ 151228, 10, -4 },
{ 157546, 10, -4 },
{ 151251, 10, -4 },
{ 145147, 10, -4 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 17414, 10, -3 },
{ 4, 10, 0 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 369, 10, -2 },
{ 25, 10, -1 },
{ 119, 10, -2 },
{ 212, 10, -2 },
{ 1, 10, 0 },
{ 393, 10, -2 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 9017, 10, -3 },
{ 8397, 10, -3 },
{ 92439, 10, -4 },
{ 81701, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
18,
19,
20,
21,
22,
27,
28,
32,
41,
48,
49,
50,
51,
52,
53,
55,
56,
57,
58
},
aid2 {
34,
36,
60,
37,
61,
66,
45,
1,
46,
1,
6,
7,
54,
8,
6,
12,
13,
59,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 173, 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 16
},
{
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 8
},
{
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 6
},
{
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 '00000371F07E3E000000000000000000000000000000000000003468
C1820000000000C00000001A00100800000F14B080030208000006008802A0D208020000002000
0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
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 "ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR
,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9
,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,
4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carbox
ylate"
},
{
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 "ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR
,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9
,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[[(2R,3R,4S,5S,6S)-6-carboxy-3
,4,5-trihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azanium;(2S,3S,4S,5R,6S
)-6-[[(3S,4aR,6aR,6bS,8a
I>S,11S,12aR,14aR,14bS
)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-ox
o-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-pi
cen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy
-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 "azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,
14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,
10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4
,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 "azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,
14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,
5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-c
arboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR
,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,
9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3
,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carbo
xylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18
-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-3
0(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16
,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21
-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ILRKKHJEINIICQ-OOFFSTKBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "839.43033499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H65NO16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "840.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C
(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@
H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])
O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+]"
},
{
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 { 271, 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 "839.43033499"
}
},
count {
heavy-atom 59,
atom-chiral 19,
atom-chiral-def 19,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}