PC-Compounds ::= {
{
id {
id cid 69525842
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
37,
37,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59
},
aid2 {
16,
88,
22,
89,
34,
39,
36,
38,
39,
42,
38,
41,
102,
43,
45,
45,
48,
49,
51,
47,
112,
51,
54,
53,
122,
55,
123,
57,
17,
19,
25,
18,
26,
60,
20,
23,
61,
22,
24,
30,
21,
29,
32,
27,
31,
62,
23,
63,
64,
65,
28,
35,
66,
28,
67,
68,
27,
69,
70,
71,
72,
73,
74,
33,
75,
76,
77,
78,
79,
34,
80,
81,
82,
83,
84,
34,
85,
86,
87,
36,
37,
90,
91,
38,
92,
40,
93,
41,
94,
95,
43,
96,
43,
44,
97,
98,
99,
100,
101,
46,
103,
47,
104,
105,
49,
106,
49,
50,
107,
108,
109,
110,
111,
52,
113,
53,
114,
115,
55,
116,
55,
56,
117,
118,
119,
120,
121,
58,
59,
124,
125,
126,
127,
128,
129
},
order {
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,
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,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 19,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 18,
bottom 26,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 20,
bottom 23,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 16,
top 24,
bottom 22,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 29,
bottom 21,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 31,
bottom 27,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 19,
bottom 23,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 19,
top 35,
bottom 28,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 33,
bottom 31,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 3,
top 40,
bottom 5,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 40,
bottom 43,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 43,
bottom 44,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 41,
bottom 42,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 46,
bottom 9,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 11,
top 46,
bottom 49,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 9,
top 49,
bottom 50,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 10,
top 47,
bottom 48,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 10,
top 52,
bottom 12,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 13,
top 52,
bottom 55,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 12,
top 55,
bottom 56,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 14,
top 53,
bottom 54,
below 118,
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,
127,
128,
129
},
conformers {
{
x {
{ 163182, 10, -4 },
{ 154387, 10, -4 },
{ 109292, 10, -4 },
{ 175591, 10, -4 },
{ 100632, 10, -4 },
{ 193186, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 107938, 10, -4 },
{ 163144, 10, -4 },
{ 154503, 10, -4 },
{ 145823, 10, -4 },
{ 163105, 10, -4 },
{ 136743, 10, -4 },
{ 136703, 10, -4 },
{ 154426, 10, -4 },
{ 145785, 10, -4 },
{ 172556, 10, -4 },
{ 172618, 10, -4 },
{ 154704, 10, -4 },
{ 145744, 10, -4 },
{ 178423, 10, -4 },
{ 127453, 10, -4 },
{ 163067, 10, -4 },
{ 12737, 10, -3 },
{ 136782, 10, -4 },
{ 117994, 10, -4 },
{ 117953, 10, -4 },
{ 175626, 10, -4 },
{ 169731, 10, -4 },
{ 18513, 10, -3 },
{ 185108, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 99278, 10, -4 },
{ 90617, 10, -4 },
{ 99278, 10, -4 },
{ 161913, 10, -4 },
{ 153168, 10, -4 },
{ 136768, 10, -4 },
{ 149044, 10, -4 },
{ 143642, 10, -4 },
{ 139683, 10, -4 },
{ 178677, 10, -4 },
{ 170129, 10, -4 },
{ 178003, 10, -4 },
{ 156906, 10, -4 },
{ 160791, 10, -4 },
{ 141789, 10, -4 },
{ 149771, 10, -4 },
{ 183047, 10, -4 },
{ 183015, 10, -4 },
{ 131517, 10, -4 },
{ 123535, 10, -4 },
{ 169267, 10, -4 },
{ 163043, 10, -4 },
{ 156867, 10, -4 },
{ 123415, 10, -4 },
{ 131398, 10, -4 },
{ 142981, 10, -4 },
{ 136805, 10, -4 },
{ 130582, 10, -4 },
{ 115926, 10, -4 },
{ 111882, 10, -4 },
{ 112589, 10, -4 },
{ 168564, 10, -4 },
{ 149006, 10, -4 },
{ 165114, 10, -4 },
{ 165132, 10, -4 },
{ 190153, 10, -4 },
{ 100632, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 83312, 10, -4 },
{ 97341, 10, -4 },
{ 77942, 10, -4 },
{ 98172, 10, -4 },
{ 91972, 10, -4 },
{ 85772, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 627, 10, -2 },
{ 48671, 10, -4 },
{ 43301, 10, -4 },
{ 4311, 10, -3 },
{ 34641, 10, -4 },
{ 3691, 10, -3 },
{ 627, 10, -2 },
{ 3135, 10, -3 },
{ 37456, 10, -4 },
{ 33471, 10, -4 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 93717, 10, -4 },
{ 85248, 10, -4 },
{ 87517, 10, -4 },
{ 93078, 10, -4 },
{ 99278, 10, -4 },
{ 105478, 10, -4 }
},
y {
{ 23831, 10, -4 },
{ 58797, 10, -4 },
{ 131, 10, -2 },
{ 72612, 10, -4 },
{ 281, 10, -2 },
{ 75437, 10, -4 },
{ 131, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 116825, 10, -4 },
{ 33831, 10, -4 },
{ 28798, 10, -4 },
{ 33764, 10, -4 },
{ 43831, 10, -4 },
{ 28661, 10, -4 },
{ 18244, 10, -4 },
{ 48797, 10, -4 },
{ 43764, 10, -4 },
{ 46915, 10, -4 },
{ 3082, 10, -3 },
{ 18383, 10, -4 },
{ 13071, 10, -4 },
{ 3889, 10, -3 },
{ 34266, 10, -4 },
{ 53831, 10, -4 },
{ 12711, 10, -4 },
{ 38661, 10, -4 },
{ 2895, 10, -3 },
{ 181, 10, -2 },
{ 56432, 10, -4 },
{ 6451, 10, -3 },
{ 59542, 10, -4 },
{ 69542, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 111825, 10, -4 },
{ 116825, 10, -4 },
{ 101825, 10, -4 },
{ 24633, 10, -4 },
{ 38043, 10, -4 },
{ 9745, 10, -4 },
{ 51877, 10, -4 },
{ 49582, 10, -4 },
{ 42664, 10, -4 },
{ 479, 10, -2 },
{ 25142, 10, -4 },
{ 27749, 10, -4 },
{ 12588, 10, -4 },
{ 19562, 10, -4 },
{ 8296, 10, -4 },
{ 8358, 10, -4 },
{ 3476, 10, -3 },
{ 43055, 10, -4 },
{ 38948, 10, -4 },
{ 39071, 10, -4 },
{ 53855, 10, -4 },
{ 60031, 10, -4 },
{ 53807, 10, -4 },
{ 7936, 10, -4 },
{ 7998, 10, -4 },
{ 38637, 10, -4 },
{ 44861, 10, -4 },
{ 38685, 10, -4 },
{ 34795, 10, -4 },
{ 27912, 10, -4 },
{ 2121, 10, -3 },
{ 20752, 10, -4 },
{ 61877, 10, -4 },
{ 68648, 10, -4 },
{ 60351, 10, -4 },
{ 55909, 10, -4 },
{ 119, 10, -2 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 25, 10, -1 },
{ 431, 10, -2 },
{ 493, 10, -2 },
{ 431, 10, -2 },
{ 69, 10, -2 },
{ 343, 10, -2 },
{ 12274, 10, -4 },
{ 19177, 10, -4 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 212, 10, -2 },
{ 38469, 10, -4 },
{ 362, 10, -2 },
{ 27731, 10, -4 },
{ 0, 10, 0 },
{ 119, 10, -2 },
{ 27023, 10, -4 },
{ 33926, 10, -4 },
{ 362, 10, -2 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 18469, 10, -4 },
{ 1, 10, 0 },
{ 7731, 10, -4 },
{ 462, 10, -2 },
{ 3, 10, 0 },
{ 122194, 10, -4 },
{ 119925, 10, -4 },
{ 111455, 10, -4 },
{ 101825, 10, -4 },
{ 95625, 10, -4 },
{ 101825, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
24,
34,
39,
41,
42,
43,
45,
47,
48,
49,
51,
53,
54,
55
},
aid2 {
1,
60,
61,
30,
32,
62,
2,
35,
3,
3,
7,
44,
8,
8,
11,
50,
10,
10,
13,
56,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 147, 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 15
},
{
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 6
},
{
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 '00000371F07C3C000000000000000000000000000001820000003468
D1020000000060C00000001A00000800000F54B080030208000006008802A0D208000000002000
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C000061000
30000180000C000000'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 "acetone;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,
6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2
-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahy
dropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16
,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[
[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydrox
y-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,1
3-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenant
hren-17-yl]-2H-furan-5-one;2-propanone"
},
{
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 "3-[(3S,5R,8R,9S,10S,12<
I>R,13S,14S,17R)-3-[(2R,4S,5S,6<
I>R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,
5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxa
n-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,
3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;propan-2-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(
2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-
methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dime
thyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1
7-yl]-2H-furan-5-one;propan-2-one"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R
,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bi
s(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,
14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]p
henanthren-17-yl]-2H-furan-5-one;propan-2-one"
},
{
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 "acetone;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,
6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2
-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahy
dropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16
,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H64O14.C3H6O/c1-19-36(47)28(42)15-34(50-19)54-
38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-2
4)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;1-3(2)4/
h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;1-2H3/t19-,20-,21-,23-,2
4+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JQWKDVZGZQXMAF-FZHNUIIGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "838.47147152"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H70O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "839.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5
CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(=O)C"
},
{
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]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H
]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[
C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(=O)C"
},
{
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 { 22, 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 "838.47147152"
}
},
count {
heavy-atom 59,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}