PC-Compounds ::= {
{
id {
id cid 70694057
},
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
},
element {
o,
o,
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,
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,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
51,
51,
53,
53,
54,
54,
55,
55,
55,
56,
57,
57
},
aid2 {
30,
46,
31,
46,
49,
45,
104,
45,
47,
51,
48,
109,
50,
110,
51,
55,
52,
115,
52,
53,
116,
54,
119,
56,
120,
57,
121,
18,
19,
21,
32,
18,
20,
28,
34,
31,
58,
24,
27,
35,
22,
23,
59,
23,
60,
61,
30,
40,
41,
62,
63,
25,
36,
26,
37,
64,
29,
38,
43,
29,
65,
66,
33,
67,
68,
69,
70,
33,
71,
36,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
39,
84,
85,
42,
86,
87,
42,
44,
45,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
47,
102,
48,
103,
50,
105,
50,
52,
106,
107,
53,
108,
54,
111,
56,
112,
56,
57,
113,
114,
117,
118
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 21,
bottom 19,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 28,
bottom 20,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 17,
bottom 31,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 16,
top 24,
bottom 27,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 23,
bottom 22,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 26,
bottom 37,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 29,
bottom 38,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 33,
bottom 22,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 37,
top 42,
bottom 44,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 1,
top 3,
bottom 47,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 6,
top 46,
bottom 48,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 7,
top 50,
bottom 47,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 3,
top 50,
bottom 52,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 8,
top 48,
bottom 49,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 53,
bottom 9,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 12,
top 51,
bottom 54,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 13,
top 56,
bottom 53,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 9,
top 56,
bottom 57,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 54,
bottom 55,
below 114,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 5172, 10, -3 },
{ 5135, 10, -3 },
{ 58747, 10, -4 },
{ 43882, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77681, 10, -4 },
{ 6892, 10, -3 },
{ 6904, 10, -3 },
{ 77643, 10, -4 },
{ 7792, 10, -3 },
{ 86801, 10, -4 },
{ 78046, 10, -4 },
{ 86921, 10, -4 },
{ 68963, 10, -4 },
{ 68762, 10, -4 },
{ 77722, 10, -4 },
{ 86723, 10, -4 },
{ 59421, 10, -4 },
{ 86763, 10, -4 },
{ 68671, 10, -4 },
{ 60361, 10, -4 },
{ 87522, 10, -4 },
{ 59295, 10, -4 },
{ 60279, 10, -4 },
{ 87497, 10, -4 },
{ 60322, 10, -4 },
{ 59223, 10, -4 },
{ 77764, 10, -4 },
{ 59014, 10, -4 },
{ 88046, 10, -4 },
{ 83113, 10, -4 },
{ 68347, 10, -4 },
{ 86324, 10, -4 },
{ 49015, 10, -4 },
{ 53881, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 76385, 10, -4 },
{ 85314, 10, -4 },
{ 92921, 10, -4 },
{ 88824, 10, -4 },
{ 89079, 10, -4 },
{ 93017, 10, -4 },
{ 61502, 10, -4 },
{ 88791, 10, -4 },
{ 92836, 10, -4 },
{ 57398, 10, -4 },
{ 533, 10, -2 },
{ 92868, 10, -4 },
{ 88876, 10, -4 },
{ 74046, 10, -4 },
{ 88623, 10, -4 },
{ 93624, 10, -4 },
{ 86422, 10, -4 },
{ 53199, 10, -4 },
{ 57137, 10, -4 },
{ 634, 10, -2 },
{ 54922, 10, -4 },
{ 57158, 10, -4 },
{ 86444, 10, -4 },
{ 93607, 10, -4 },
{ 8855, 10, -3 },
{ 54941, 10, -4 },
{ 53095, 10, -4 },
{ 57246, 10, -4 },
{ 83869, 10, -4 },
{ 79877, 10, -4 },
{ 88094, 10, -4 },
{ 94246, 10, -4 },
{ 87998, 10, -4 },
{ 77767, 10, -4 },
{ 86254, 10, -4 },
{ 88458, 10, -4 },
{ 72302, 10, -4 },
{ 64319, 10, -4 },
{ 89486, 10, -4 },
{ 91657, 10, -4 },
{ 83162, 10, -4 },
{ 4892, 10, -3 },
{ 42816, 10, -4 },
{ 49111, 10, -4 },
{ 6001, 10, -3 },
{ 6538, 10, -3 },
{ 55565, 10, -4 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 7404, 10, -3 },
{ 2, 10, 0 },
{ 9136, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 9136, 10, -3 },
{ 7404, 10, -3 },
{ 5672, 10, -3 }
},
y {
{ -2397, 10, -3 },
{ 17932, 10, -4 },
{ -2397, 10, -3 },
{ 81749, 10, -4 },
{ 72858, 10, -4 },
{ -4397, 10, -3 },
{ -5397, 10, -3 },
{ -4397, 10, -3 },
{ -5897, 10, -3 },
{ -2897, 10, -3 },
{ -1397, 10, -3 },
{ -5397, 10, -3 },
{ -7397, 10, -3 },
{ -8397, 10, -3 },
{ -8397, 10, -3 },
{ 23032, 10, -4 },
{ 7583, 10, -4 },
{ 17999, 10, -4 },
{ 33032, 10, -4 },
{ 234, 10, -3 },
{ 17999, 10, -4 },
{ -8509, 10, -4 },
{ 7583, 10, -4 },
{ 37999, 10, -4 },
{ 48413, 10, -4 },
{ 53725, 10, -4 },
{ 38136, 10, -4 },
{ 234, 10, -3 },
{ 48552, 10, -4 },
{ -1397, 10, -3 },
{ 22966, 10, -4 },
{ 24807, 10, -4 },
{ -8509, 10, -4 },
{ 12617, 10, -4 },
{ 31334, 10, -4 },
{ 32965, 10, -4 },
{ 53583, 10, -4 },
{ 64575, 10, -4 },
{ 64431, 10, -4 },
{ -8432, 10, -4 },
{ -1713, 10, -3 },
{ 69964, 10, -4 },
{ 58825, 10, -4 },
{ 64276, 10, -4 },
{ 73013, 10, -4 },
{ -2897, 10, -3 },
{ -3897, 10, -3 },
{ -4397, 10, -3 },
{ -2897, 10, -3 },
{ -3897, 10, -3 },
{ -5397, 10, -3 },
{ -2397, 10, -3 },
{ -5897, 10, -3 },
{ -6897, 10, -3 },
{ -6897, 10, -3 },
{ -7397, 10, -3 },
{ -7397, 10, -3 },
{ 13721, 10, -4 },
{ -1853, 10, -4 },
{ 17009, 10, -4 },
{ 2386, 10, -3 },
{ 1771, 10, -4 },
{ 8715, 10, -4 },
{ 43994, 10, -4 },
{ 32291, 10, -4 },
{ 39173, 10, -4 },
{ 8201, 10, -4 },
{ 135, 10, -3 },
{ 47467, 10, -4 },
{ 54381, 10, -4 },
{ -1706, 10, -3 },
{ 18705, 10, -4 },
{ 25907, 10, -4 },
{ 30908, 10, -4 },
{ -7377, 10, -4 },
{ -14321, 10, -4 },
{ 17974, 10, -4 },
{ 15737, 10, -4 },
{ 7259, 10, -4 },
{ 25224, 10, -4 },
{ 30281, 10, -4 },
{ 37444, 10, -4 },
{ 36045, 10, -4 },
{ 54526, 10, -4 },
{ 47706, 10, -4 },
{ 63491, 10, -4 },
{ 70404, 10, -4 },
{ -14632, 10, -4 },
{ -8384, 10, -4 },
{ -2232, 10, -4 },
{ -20272, 10, -4 },
{ -22476, 10, -4 },
{ -13989, 10, -4 },
{ 74739, 10, -4 },
{ 74677, 10, -4 },
{ 53492, 10, -4 },
{ 61987, 10, -4 },
{ 64158, 10, -4 },
{ 70476, 10, -4 },
{ 64181, 10, -4 },
{ 58077, 10, -4 },
{ -2277, 10, -3 },
{ -3587, 10, -3 },
{ 8707, 10, -3 },
{ -4707, 10, -3 },
{ -2277, 10, -3 },
{ -3587, 10, -3 },
{ -5087, 10, -3 },
{ -5707, 10, -3 },
{ -5017, 10, -3 },
{ -6207, 10, -3 },
{ -7517, 10, -3 },
{ -6587, 10, -3 },
{ -7707, 10, -3 },
{ -2587, 10, -3 },
{ -5707, 10, -3 },
{ -68144, 10, -4 },
{ -75047, 10, -4 },
{ -7087, 10, -3 },
{ -8707, 10, -3 },
{ -8707, 10, -3 }
},
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 {
16,
17,
18,
19,
20,
25,
26,
30,
39,
46,
47,
48,
49,
50,
51,
53,
54,
55,
56
},
aid2 {
32,
34,
58,
35,
59,
64,
43,
1,
44,
1,
6,
7,
52,
8,
6,
12,
13,
57,
14
}
}
}
}
}
},
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 { 165, 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 15
},
{
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 7
},
{
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 '00000371F07C3C000000000000000000000000000000000000003468
C1820000000000C00000001A00000800000F14B080030208000006008802A0D208020000002000
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 "(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14b
S)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12
a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxyl
ic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14b
S)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12
a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-
trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6S)-6-[[(3
S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-car
boxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4<
I>a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl
]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14b
S)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12
a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14b
S)-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-[(2S,3R,4S,5S,6R)-6-(hydroxym
ethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14b
S)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,1
2a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-
trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H64O15/c1-37(2)23-8-11-42(7)32(21(44)16-19-20-
17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)55-35-31(28
(48)27(47)30(56-35)33(50)51)57-34-29(49)26(46)25(45)22(18-43)54-34/h16,20,22-3
2,34-35,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,22+,23-,24-,25+,2
6-,27-,28-,29+,30-,31+,32+,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 "UESGIOZUTMALSQ-FNDKVILYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "808.42452133"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H64O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "808.9"
},
{
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
)CO)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)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 "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)CO)O)O)O)C)(C)C(=O)O"
},
{
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 { 25, 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 "808.42452133"
}
},
count {
heavy-atom 57,
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 1,
tautomers -1
}
}
}