PC-Compounds ::= {
{
id {
id cid 9962915
},
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
},
element {
cl,
cl,
o,
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,
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,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
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,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
40,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
59,
59,
59,
60,
60
},
aid2 {
60,
60,
19,
90,
25,
91,
37,
42,
39,
41,
42,
45,
41,
44,
104,
46,
48,
48,
51,
52,
54,
50,
114,
54,
57,
56,
124,
58,
125,
61,
127,
61,
20,
22,
28,
21,
29,
62,
23,
26,
63,
25,
27,
33,
24,
32,
35,
30,
34,
64,
26,
65,
66,
67,
31,
38,
68,
31,
69,
70,
30,
71,
72,
73,
74,
75,
76,
36,
77,
78,
79,
80,
81,
37,
82,
83,
84,
85,
86,
37,
87,
88,
89,
39,
40,
92,
93,
41,
94,
43,
95,
44,
96,
97,
46,
98,
46,
47,
99,
100,
101,
102,
103,
49,
105,
50,
106,
107,
52,
108,
52,
53,
109,
110,
111,
112,
113,
55,
115,
56,
116,
117,
58,
118,
58,
59,
119,
120,
121,
122,
123,
61,
126
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 20,
bottom 22,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 29,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 23,
bottom 26,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 27,
bottom 25,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 32,
bottom 24,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 34,
bottom 30,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 22,
bottom 26,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 22,
top 38,
bottom 31,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 36,
bottom 34,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 43,
bottom 7,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 9,
top 43,
bottom 46,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 7,
top 46,
bottom 47,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 10,
top 44,
bottom 45,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 10,
top 49,
bottom 11,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 13,
top 49,
bottom 52,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 52,
bottom 53,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 12,
top 50,
bottom 51,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 12,
top 55,
bottom 14,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 15,
top 55,
bottom 58,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 14,
top 58,
bottom 59,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 16,
top 56,
bottom 57,
below 120,
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
},
conformers {
{
x {
{ 80918, 10, -4 },
{ 89578, 10, -4 },
{ 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 },
{ 106899, 10, -4 },
{ 98238, 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 },
{ 89578, 10, -4 },
{ 98238, 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 },
{ 117965, 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 },
{ 88681, 10, -4 },
{ 97341, 10, -4 },
{ 77942, 10, -4 },
{ 98172, 10, -4 },
{ 91972, 10, -4 },
{ 85772, 10, -4 },
{ 74651, 10, -4 },
{ 7136, 10, -3 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 627, 10, -2 },
{ 48671, 10, -4 },
{ 48671, 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 },
{ 89578, 10, -4 },
{ 112268, 10, -4 }
},
y {
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 69013, 10, -4 },
{ 103979, 10, -4 },
{ 58282, 10, -4 },
{ 117794, 10, -4 },
{ 73282, 10, -4 },
{ 120619, 10, -4 },
{ 58282, 10, -4 },
{ 78282, 10, -4 },
{ 78282, 10, -4 },
{ 58282, 10, -4 },
{ 48282, 10, -4 },
{ 58282, 10, -4 },
{ 88282, 10, -4 },
{ 78282, 10, -4 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 79013, 10, -4 },
{ 7398, 10, -3 },
{ 78946, 10, -4 },
{ 89013, 10, -4 },
{ 73843, 10, -4 },
{ 63426, 10, -4 },
{ 9398, 10, -3 },
{ 88946, 10, -4 },
{ 92097, 10, -4 },
{ 76002, 10, -4 },
{ 63565, 10, -4 },
{ 58253, 10, -4 },
{ 84072, 10, -4 },
{ 79448, 10, -4 },
{ 99013, 10, -4 },
{ 57893, 10, -4 },
{ 83843, 10, -4 },
{ 74132, 10, -4 },
{ 63282, 10, -4 },
{ 101614, 10, -4 },
{ 109691, 10, -4 },
{ 104724, 10, -4 },
{ 114724, 10, -4 },
{ 63282, 10, -4 },
{ 58282, 10, -4 },
{ 63282, 10, -4 },
{ 78282, 10, -4 },
{ 73282, 10, -4 },
{ 88282, 10, -4 },
{ 73282, 10, -4 },
{ 63282, 10, -4 },
{ 58282, 10, -4 },
{ 73282, 10, -4 },
{ 63282, 10, -4 },
{ 78282, 10, -4 },
{ 63282, 10, -4 },
{ 73282, 10, -4 },
{ 78282, 10, -4 },
{ 63282, 10, -4 },
{ 73282, 10, -4 },
{ 58282, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 69815, 10, -4 },
{ 83224, 10, -4 },
{ 54927, 10, -4 },
{ 97059, 10, -4 },
{ 94764, 10, -4 },
{ 87846, 10, -4 },
{ 93082, 10, -4 },
{ 70323, 10, -4 },
{ 72931, 10, -4 },
{ 5777, 10, -3 },
{ 64744, 10, -4 },
{ 53478, 10, -4 },
{ 5354, 10, -3 },
{ 79942, 10, -4 },
{ 88237, 10, -4 },
{ 8413, 10, -3 },
{ 84253, 10, -4 },
{ 99037, 10, -4 },
{ 105213, 10, -4 },
{ 98989, 10, -4 },
{ 53118, 10, -4 },
{ 5318, 10, -3 },
{ 83819, 10, -4 },
{ 90043, 10, -4 },
{ 83866, 10, -4 },
{ 79977, 10, -4 },
{ 73094, 10, -4 },
{ 57082, 10, -4 },
{ 65934, 10, -4 },
{ 107059, 10, -4 },
{ 11383, 10, -3 },
{ 105533, 10, -4 },
{ 101091, 10, -4 },
{ 57082, 10, -4 },
{ 53532, 10, -4 },
{ 53532, 10, -4 },
{ 60182, 10, -4 },
{ 81382, 10, -4 },
{ 70182, 10, -4 },
{ 88282, 10, -4 },
{ 94482, 10, -4 },
{ 88282, 10, -4 },
{ 52082, 10, -4 },
{ 70182, 10, -4 },
{ 57456, 10, -4 },
{ 64358, 10, -4 },
{ 55182, 10, -4 },
{ 79482, 10, -4 },
{ 57082, 10, -4 },
{ 83651, 10, -4 },
{ 81382, 10, -4 },
{ 72913, 10, -4 },
{ 45182, 10, -4 },
{ 57082, 10, -4 },
{ 72205, 10, -4 },
{ 79108, 10, -4 },
{ 81382, 10, -4 },
{ 57082, 10, -4 },
{ 79482, 10, -4 },
{ 63651, 10, -4 },
{ 55182, 10, -4 },
{ 52913, 10, -4 },
{ 91382, 10, -4 },
{ 75182, 10, -4 },
{ 162, 10, -2 },
{ 131, 10, -2 }
},
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 {
19,
20,
21,
22,
23,
24,
25,
27,
37,
42,
44,
45,
46,
48,
50,
51,
52,
54,
56,
57,
58
},
aid2 {
3,
62,
63,
33,
35,
64,
4,
38,
5,
5,
9,
47,
10,
10,
13,
53,
12,
12,
15,
59,
16
}
}
}
}
}
},
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 { 151, 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 16
},
{
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 7
},
{
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 8
},
{
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 '00000371F07C3E000600000000000000000000000001820000003468
D1020000000060C00000001A02000800000F57B080C3020800000600880220D208000000002000
000008000001485114020021002250000580000F2103C0E0FC0F8000000000000000C000061000
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 "2,2-dichloroacetic
acid;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-me
thyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,1
4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocycl
openta[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 "2,2-dichloroacetic
acid;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-hydroxy-6-methyl-2-o
xanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2,2-dichloroacetic
acid;3-[(3S,5R,8R,9S,10S,12R,13S
,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2
S,4S,5S,6R)-5-[(2S,4S,5S,6
R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-h
ydroxy-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"
},
{
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 "2,2-dichloroacetic
acid;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-y
l]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"
},
{
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 "2,2-bis(chloranyl)ethanoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-m
ethyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxa
n-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidany
l)-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2,2-dichloroacetic
acid;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-me
thyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,1
4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocycl
openta[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.C2H2Cl2O2/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(
13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;3-1(
4)2(5)6/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;1H,(H,5,6)/t19-,
20-,21-,23-,24+,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 "KSAALEHVJPIFTK-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 "908.3727914"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H66Cl2O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "909.9"
},
{
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.C(C(=O)O)(Cl)Cl"
},
{
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.C(C(=O)O)(Cl)Cl"
},
{
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 { 24, 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 "908.3727914"
}
},
count {
heavy-atom 61,
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
}
}
}