PC-Compounds ::= {
{
id {
id cid 441890
},
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,
130,
131,
132,
133,
134,
135,
136
},
element {
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
62,
62,
62
},
aid2 {
33,
37,
44,
38,
42,
42,
50,
44,
48,
45,
53,
47,
115,
50,
55,
49,
117,
53,
59,
51,
121,
52,
123,
54,
129,
56,
130,
57,
131,
58,
135,
61,
136,
19,
23,
24,
32,
20,
26,
63,
21,
29,
64,
22,
25,
65,
28,
31,
35,
27,
30,
66,
25,
67,
68,
69,
70,
27,
71,
72,
73,
74,
33,
34,
75,
33,
76,
77,
38,
39,
78,
36,
79,
80,
81,
82,
83,
37,
84,
85,
86,
87,
88,
37,
89,
90,
91,
40,
92,
93,
94,
95,
41,
96,
97,
43,
98,
99,
43,
100,
46,
101,
45,
102,
47,
103,
104,
105,
106,
49,
107,
49,
52,
108,
109,
51,
110,
54,
111,
112,
113,
57,
114,
56,
116,
56,
60,
118,
119,
58,
120,
61,
122,
61,
62,
124,
125,
126,
127,
128,
132,
133,
134
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 19,
top 23,
bottom 24,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 26,
bottom 20,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 29,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 22,
bottom 25,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 31,
bottom 28,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 18,
top 27,
bottom 30,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 22,
top 33,
bottom 34,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 23,
top 38,
bottom 39,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 2,
top 36,
bottom 34,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 3,
top 30,
bottom 40,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 3,
top 43,
bottom 4,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 41,
top 46,
bottom 42,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 2,
top 45,
bottom 5,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 6,
top 44,
bottom 47,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 7,
top 49,
bottom 45,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 5,
top 49,
bottom 52,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 9,
top 47,
bottom 48,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 4,
top 51,
bottom 8,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 50,
bottom 54,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 57,
bottom 10,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 13,
top 51,
bottom 56,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 60,
bottom 56,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 55,
bottom 54,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 15,
top 53,
bottom 58,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 16,
top 57,
bottom 61,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 10,
top 62,
bottom 61,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 17,
top 59,
bottom 58,
below 128,
parity counterclockwise,
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,
130,
131,
132,
133,
134,
135,
136
},
conformers {
{
x {
{ 9562, 10, -3 },
{ 68671, 10, -4 },
{ 77158, 10, -4 },
{ 90005, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 86368, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 109559, 10, -4 },
{ 25369, 10, -4 },
{ 115699, 10, -4 },
{ 102285, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 68963, 10, -4 },
{ 77643, 10, -4 },
{ 77681, 10, -4 },
{ 6904, 10, -3 },
{ 6892, 10, -3 },
{ 71018, 10, -4 },
{ 60322, 10, -4 },
{ 60361, 10, -4 },
{ 84987, 10, -4 },
{ 80901, 10, -4 },
{ 7792, 10, -3 },
{ 86801, 10, -4 },
{ 64311, 10, -4 },
{ 59421, 10, -4 },
{ 60284, 10, -4 },
{ 86921, 10, -4 },
{ 78046, 10, -4 },
{ 60279, 10, -4 },
{ 59295, 10, -4 },
{ 68671, 10, -4 },
{ 67381, 10, -4 },
{ 54534, 10, -4 },
{ 60674, 10, -4 },
{ 63744, 10, -4 },
{ 80228, 10, -4 },
{ 73521, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 76591, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 93075, 10, -4 },
{ 102852, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 105922, 10, -4 },
{ 89438, 10, -4 },
{ 99215, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 8273, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 85426, 10, -4 },
{ 84993, 10, -4 },
{ 76385, 10, -4 },
{ 73225, 10, -4 },
{ 58179, 10, -4 },
{ 54221, 10, -4 },
{ 54251, 10, -4 },
{ 58263, 10, -4 },
{ 88661, 10, -4 },
{ 9034, 10, -3 },
{ 8679, 10, -3 },
{ 7959, 10, -3 },
{ 85314, 10, -4 },
{ 92921, 10, -4 },
{ 88824, 10, -4 },
{ 60152, 10, -4 },
{ 57398, 10, -4 },
{ 533, 10, -2 },
{ 63363, 10, -4 },
{ 54902, 10, -4 },
{ 57204, 10, -4 },
{ 80204, 10, -4 },
{ 84142, 10, -4 },
{ 634, 10, -2 },
{ 54922, 10, -4 },
{ 57158, 10, -4 },
{ 53199, 10, -4 },
{ 57137, 10, -4 },
{ 74046, 10, -4 },
{ 71539, 10, -4 },
{ 53232, 10, -4 },
{ 48472, 10, -4 },
{ 55836, 10, -4 },
{ 55193, 10, -4 },
{ 56867, 10, -4 },
{ 63514, 10, -4 },
{ 57602, 10, -4 },
{ 82131, 10, -4 },
{ 69362, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 82491, 10, -4 },
{ 78494, 10, -4 },
{ 7069, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 87013, 10, -4 },
{ 108913, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 107825, 10, -4 },
{ 3403, 10, -3 },
{ 83376, 10, -4 },
{ 95056, 10, -4 },
{ 80622, 10, -4 },
{ 115621, 10, -4 },
{ 94651, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 87329, 10, -4 },
{ 78572, 10, -4 },
{ 78132, 10, -4 },
{ 100021, 10, -4 },
{ 117602, 10, -4 },
{ 98126, 10, -4 },
{ 9136, 10, -3 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 108681, 10, -4 },
{ 108681, 10, -4 }
},
y {
{ -29336, 10, -4 },
{ -55957, 10, -4 },
{ 34772, 10, -4 },
{ 4639, 10, -3 },
{ -55957, 10, -4 },
{ -75957, 10, -4 },
{ -85957, 10, -4 },
{ 63324, 10, -4 },
{ -75957, 10, -4 },
{ -60957, 10, -4 },
{ 50589, 10, -4 },
{ -60957, 10, -4 },
{ 69624, 10, -4 },
{ 84458, 10, -4 },
{ -85957, 10, -4 },
{ -75957, 10, -4 },
{ -55957, 10, -4 },
{ 6012, 10, -4 },
{ 1046, 10, -4 },
{ -8954, 10, -4 },
{ -13988, 10, -4 },
{ -24403, 10, -4 },
{ 15738, 10, -4 },
{ 979, 10, -4 },
{ -9021, 10, -4 },
{ 7745, 10, -4 },
{ 16807, 10, -4 },
{ -29646, 10, -4 },
{ -13988, 10, -4 },
{ 23156, 10, -4 },
{ -29646, 10, -4 },
{ 10979, 10, -4 },
{ -24403, 10, -4 },
{ -40495, 10, -4 },
{ -1937, 10, -3 },
{ -40495, 10, -4 },
{ -45957, 10, -4 },
{ 32673, 10, -4 },
{ 21056, 10, -4 },
{ 4009, 10, -3 },
{ 49607, 10, -4 },
{ 4429, 10, -3 },
{ 51707, 10, -4 },
{ -60957, 10, -4 },
{ -70957, 10, -4 },
{ 61224, 10, -4 },
{ -75957, 10, -4 },
{ -60957, 10, -4 },
{ -70957, 10, -4 },
{ 55907, 10, -4 },
{ 58006, 10, -4 },
{ -55957, 10, -4 },
{ -70957, 10, -4 },
{ 67524, 10, -4 },
{ 72841, 10, -4 },
{ 74941, 10, -4 },
{ -75957, 10, -4 },
{ -70957, 10, -4 },
{ -55957, 10, -4 },
{ 80258, 10, -4 },
{ -60957, 10, -4 },
{ -45957, 10, -4 },
{ -2372, 10, -4 },
{ -462, 10, -3 },
{ -18266, 10, -4 },
{ 21532, 10, -4 },
{ 6797, 10, -4 },
{ -121, 10, -4 },
{ -7968, 10, -4 },
{ -14855, 10, -4 },
{ 275, 10, -3 },
{ 10873, 10, -4 },
{ 18747, 10, -4 },
{ 22867, 10, -4 },
{ -33839, 10, -4 },
{ -14978, 10, -4 },
{ -8127, 10, -4 },
{ 27754, 10, -4 },
{ -23786, 10, -4 },
{ -30636, 10, -4 },
{ 1636, 10, -3 },
{ 14058, 10, -4 },
{ 5597, 10, -4 },
{ -46308, 10, -4 },
{ -39364, 10, -4 },
{ -14013, 10, -4 },
{ -16249, 10, -4 },
{ -24727, 10, -4 },
{ -39364, 10, -4 },
{ -46308, 10, -4 },
{ -49046, 10, -4 },
{ 28074, 10, -4 },
{ 27117, 10, -4 },
{ 19754, 10, -4 },
{ 14994, 10, -4 },
{ 42989, 10, -4 },
{ 35196, 10, -4 },
{ 55803, 10, -4 },
{ 50457, 10, -4 },
{ 5019, 10, -3 },
{ 56306, 10, -4 },
{ -54757, 10, -4 },
{ -77157, 10, -4 },
{ 59321, 10, -4 },
{ 67124, 10, -4 },
{ 63127, 10, -4 },
{ -79057, 10, -4 },
{ -54757, 10, -4 },
{ -77157, 10, -4 },
{ 54605, 10, -4 },
{ 59308, 10, -4 },
{ -51207, 10, -4 },
{ -51207, 10, -4 },
{ -67857, 10, -4 },
{ -89057, 10, -4 },
{ 73424, 10, -4 },
{ -82157, 10, -4 },
{ 71539, 10, -4 },
{ 7954, 10, -3 },
{ -79057, 10, -4 },
{ 51891, 10, -4 },
{ -77157, 10, -4 },
{ -57857, 10, -4 },
{ -52857, 10, -4 },
{ 84416, 10, -4 },
{ 84857, 10, -4 },
{ 761, 10, -2 },
{ -64057, 10, -4 },
{ 75524, 10, -4 },
{ 89057, 10, -4 },
{ -89057, 10, -4 },
{ -45957, 10, -4 },
{ -39757, 10, -4 },
{ -45957, 10, -4 },
{ -72857, 10, -4 },
{ -59057, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
18,
19,
20,
21,
22,
23,
28,
30,
37,
38,
42,
43,
44,
45,
47,
48,
49,
50,
51,
53,
54,
55,
56,
57,
58,
59,
61
},
aid2 {
32,
63,
64,
65,
35,
27,
75,
39,
2,
40,
4,
46,
2,
6,
7,
52,
9,
4,
11,
6,
13,
60,
14,
15,
16,
62,
17
}
}
}
}
}
},
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 { 156, 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 17
},
{
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 9
},
{
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 9
},
{
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 '00000371F07C3E000000000000000000000000000001800000003468
D1220000000060C00000001A00000800000F14B080030208000006000800801000000000000000
00000001000000111012000000224000050000070001CAE8FC8F8000000000000000C000060000
200001000008000000'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 "(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydrox
y-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropy
ran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-met
hyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tet
rahydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclo
penta[a]phenanthren-6-one"
},
{
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 "(3S,5S,8S,9S,10R,13S,14S)-3-[[(2R,3R,4S,5S,6R)-4,5-dihydro
xy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]o
xy]-2-oxanyl]oxy]-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[[(2S,3R,4R,5R
,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]ethyl]-1,2,3,4,5,7,8,9,1
1,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one"
},
{
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 "(3S,5S,8S,9S,10R,13S
,14S)-3-[(2R,3R,4S,5S,6R)-4,5-di
hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5<
I>R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,
3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one"
},
{
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 "(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydrox
y-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy
oxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-
3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,1
4,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one"
},
{
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 "(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxyme
thyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(o
xidanyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R
,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]ethyl]-1,2,3,4,5,
7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one"
},
{
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 "(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydrox
y-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-y
l]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydro
pyran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a
]phenanthren-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(5
2)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-
14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3
)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26
+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QZOALWMSYRBZSA-XSAMIUIESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "886.49260089"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H74O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "887.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4CC(=O)C
6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C
)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C
6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H]
(O8)C)O)O)O)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 264, 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 "886.49260089"
}
},
count {
heavy-atom 62,
atom-chiral 27,
atom-chiral-def 25,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}