PC-Compounds ::= {
{
id {
id cid 9962786
},
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,
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,
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,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62
},
aid2 {
16,
81,
20,
37,
35,
38,
33,
37,
38,
43,
41,
49,
45,
48,
48,
52,
53,
55,
51,
58,
55,
60,
56,
132,
57,
62,
59,
133,
17,
18,
24,
20,
22,
27,
19,
26,
63,
21,
23,
64,
23,
65,
28,
29,
31,
25,
33,
66,
67,
68,
25,
69,
70,
71,
72,
30,
73,
74,
75,
76,
77,
30,
32,
34,
78,
79,
80,
82,
83,
84,
35,
85,
86,
36,
35,
87,
88,
89,
90,
91,
92,
39,
40,
93,
42,
44,
41,
94,
95,
45,
96,
97,
98,
99,
45,
46,
100,
47,
101,
102,
103,
104,
105,
106,
107,
108,
50,
109,
110,
111,
112,
51,
113,
114,
53,
115,
53,
54,
116,
117,
118,
119,
120,
56,
121,
57,
122,
59,
123,
124,
125,
126,
60,
127,
61,
128,
129,
130,
131,
134,
135,
136
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 18,
bottom 17,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 22,
bottom 20,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 19,
bottom 26,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 21,
bottom 23,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 17,
bottom 23,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 29,
bottom 28,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 17,
top 33,
bottom 25,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 3,
top 34,
bottom 32,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 3,
top 40,
bottom 6,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 40,
bottom 45,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 45,
bottom 46,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 41,
bottom 43,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 8,
top 50,
bottom 9,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 50,
bottom 53,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 53,
bottom 54,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 10,
top 51,
bottom 52,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 10,
top 56,
bottom 12,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 13,
top 55,
bottom 57,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 14,
top 59,
bottom 56,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 15,
top 57,
bottom 60,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 12,
top 59,
bottom 61,
below 128,
parity clockwise,
type tetrahedral
},
planar {
left 39,
ltop 37,
lbottom 42,
right 44,
rtop 101,
rbottom 47,
parity opposite,
type planar
}
},
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 {
{ 112303, 10, -4 },
{ 77624, 10, -4 },
{ 94651, 10, -4 },
{ 80514, 10, -4 },
{ 69021, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 103623, 10, -4 },
{ 94944, 10, -4 },
{ 103662, 10, -4 },
{ 95021, 10, -4 },
{ 86303, 10, -4 },
{ 94901, 10, -4 },
{ 96999, 10, -4 },
{ 86342, 10, -4 },
{ 110968, 10, -4 },
{ 106882, 10, -4 },
{ 112781, 10, -4 },
{ 86264, 10, -4 },
{ 103901, 10, -4 },
{ 85402, 10, -4 },
{ 112902, 10, -4 },
{ 8626, 10, -3 },
{ 104027, 10, -4 },
{ 90292, 10, -4 },
{ 85276, 10, -4 },
{ 94651, 10, -4 },
{ 93361, 10, -4 },
{ 68983, 10, -4 },
{ 85991, 10, -4 },
{ 60303, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 60265, 10, -4 },
{ 68671, 10, -4 },
{ 51662, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 42983, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 110974, 10, -4 },
{ 102366, 10, -4 },
{ 80946, 10, -4 },
{ 99206, 10, -4 },
{ 80232, 10, -4 },
{ 84244, 10, -4 },
{ 114642, 10, -4 },
{ 116321, 10, -4 },
{ 11277, 10, -3 },
{ 105571, 10, -4 },
{ 118902, 10, -4 },
{ 114804, 10, -4 },
{ 89344, 10, -4 },
{ 80883, 10, -4 },
{ 83185, 10, -4 },
{ 83379, 10, -4 },
{ 79281, 10, -4 },
{ 118295, 10, -4 },
{ 11766, 10, -3 },
{ 8938, 10, -3 },
{ 80902, 10, -4 },
{ 83139, 10, -4 },
{ 106185, 10, -4 },
{ 110123, 10, -4 },
{ 7918, 10, -3 },
{ 83118, 10, -4 },
{ 100027, 10, -4 },
{ 99262, 10, -4 },
{ 95265, 10, -4 },
{ 87461, 10, -4 },
{ 85991, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 827, 10, -2 },
{ 66465, 10, -4 },
{ 60241, 10, -4 },
{ 54065, 10, -4 },
{ 68671, 10, -4 },
{ 51686, 10, -4 },
{ 68671, 10, -4 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 46062, 10, -4 },
{ 37602, 10, -4 },
{ 39904, 10, -4 },
{ 54641, 10, -4 },
{ 82891, 10, -4 },
{ 9136, 10, -3 },
{ 89091, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 6538, 10, -3 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3713, 10, -3 },
{ 2866, 10, -3 },
{ 3093, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 3093, 10, -3 },
{ 2866, 10, -3 },
{ 3713, 10, -3 }
},
y {
{ 55221, 10, -4 },
{ 65087, 10, -4 },
{ 3185, 10, -4 },
{ 80198, 10, -4 },
{ 50054, 10, -4 },
{ 3185, 10, -4 },
{ -26815, 10, -4 },
{ -16815, 10, -4 },
{ -31815, 10, -4 },
{ -56815, 10, -4 },
{ -46815, 10, -4 },
{ -56815, 10, -4 },
{ -76815, 10, -4 },
{ -86815, 10, -4 },
{ -76815, 10, -4 },
{ 60188, 10, -4 },
{ 65154, 10, -4 },
{ 50188, 10, -4 },
{ 45154, 10, -4 },
{ 60121, 10, -4 },
{ 34739, 10, -4 },
{ 7488, 10, -3 },
{ 50121, 10, -4 },
{ 66887, 10, -4 },
{ 75949, 10, -4 },
{ 45154, 10, -4 },
{ 70121, 10, -4 },
{ 29496, 10, -4 },
{ 29496, 10, -4 },
{ 34739, 10, -4 },
{ 39772, 10, -4 },
{ 18646, 10, -4 },
{ 82297, 10, -4 },
{ 18646, 10, -4 },
{ 13185, 10, -4 },
{ 91815, 10, -4 },
{ 60054, 10, -4 },
{ -1815, 10, -4 },
{ 65021, 10, -4 },
{ -11815, 10, -4 },
{ -16815, 10, -4 },
{ 7502, 10, -3 },
{ -1815, 10, -4 },
{ 59987, 10, -4 },
{ -11815, 10, -4 },
{ 3185, 10, -4 },
{ 64954, 10, -4 },
{ -26815, 10, -4 },
{ -31815, 10, -4 },
{ -31815, 10, -4 },
{ -41815, 10, -4 },
{ -41815, 10, -4 },
{ -46815, 10, -4 },
{ -46815, 10, -4 },
{ -61815, 10, -4 },
{ -71815, 10, -4 },
{ -76815, 10, -4 },
{ -41815, 10, -4 },
{ -71815, 10, -4 },
{ -61815, 10, -4 },
{ -56815, 10, -4 },
{ -91815, 10, -4 },
{ 54522, 10, -4 },
{ 40876, 10, -4 },
{ 57, 10, -1 },
{ 80674, 10, -4 },
{ 51174, 10, -4 },
{ 44287, 10, -4 },
{ 61892, 10, -4 },
{ 70015, 10, -4 },
{ 77889, 10, -4 },
{ 82009, 10, -4 },
{ 44164, 10, -4 },
{ 51015, 10, -4 },
{ 75502, 10, -4 },
{ 732, 10, -2 },
{ 64739, 10, -4 },
{ 35356, 10, -4 },
{ 28506, 10, -4 },
{ 3168, 10, -3 },
{ 58342, 10, -4 },
{ 45129, 10, -4 },
{ 42893, 10, -4 },
{ 34415, 10, -4 },
{ 12834, 10, -4 },
{ 19778, 10, -4 },
{ 19778, 10, -4 },
{ 12834, 10, -4 },
{ 10096, 10, -4 },
{ 89911, 10, -4 },
{ 97715, 10, -4 },
{ 93718, 10, -4 },
{ 4385, 10, -4 },
{ -17641, 10, -4 },
{ -10738, 10, -4 },
{ -19915, 10, -4 },
{ 75044, 10, -4 },
{ 8122, 10, -3 },
{ 74997, 10, -4 },
{ 4385, 10, -4 },
{ 53787, 10, -4 },
{ -18015, 10, -4 },
{ 8555, 10, -4 },
{ 6285, 10, -4 },
{ -2184, 10, -4 },
{ 70335, 10, -4 },
{ 68033, 10, -4 },
{ 59573, 10, -4 },
{ -23715, 10, -4 },
{ -37184, 10, -4 },
{ -34915, 10, -4 },
{ -26445, 10, -4 },
{ -25988, 10, -4 },
{ -32891, 10, -4 },
{ -48015, 10, -4 },
{ -38715, 10, -4 },
{ -49915, 10, -4 },
{ -52184, 10, -4 },
{ -49915, 10, -4 },
{ -41445, 10, -4 },
{ -55615, 10, -4 },
{ -78015, 10, -4 },
{ -79915, 10, -4 },
{ -36445, 10, -4 },
{ -38715, 10, -4 },
{ -47184, 10, -4 },
{ -78015, 10, -4 },
{ -55615, 10, -4 },
{ -51445, 10, -4 },
{ -53715, 10, -4 },
{ -62184, 10, -4 },
{ -83015, 10, -4 },
{ -73715, 10, -4 },
{ -86445, 10, -4 },
{ -94915, 10, -4 },
{ -97184, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
35,
38,
41,
43,
45,
48,
51,
52,
53,
55,
56,
57,
59,
60
},
aid2 {
1,
27,
63,
64,
2,
31,
33,
3,
3,
7,
46,
8,
8,
11,
54,
10,
10,
13,
14,
15,
61
}
}
}
}
}
},
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 { 167, 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 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 13
},
{
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 '00000371F07C3C000000000000000000000000000001800000003468
91020000000060800000001A00000800000F54B080030208000006008802A0D208000000002000
0000080100004811141200210022500005C0000F2183CAECFCCF8000000000000000C000061000
30000180000C000000'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,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)
-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahy
dropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-meth
yl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,1
6,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate"
},
{
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 "(E)-2-methyl-2-butenoic acid
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[[(2R,4S,5R,6R)-5-[[(2S,4S,5R,6R)
-5-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy
-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dime
thyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl]
ester"
},
{
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,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6
R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4<
I>S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-m
ethoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-
dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-y
l] (E)-2-methylbut-2-enoate"
},
{
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,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)
-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-y
l]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydro
xy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenant
hren-12-yl] (E)-2-methylbut-2-enoate"
},
{
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,8R,9S,10R,12R,13S,14S,17S)-17-ethanoyl-3-[(2R,4S,5R,6
R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl
-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-
10,13-dimethyl-14-oxidanyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[
a]phenanthren-12-yl] (E)-2-methylbut-2-enoate"
},
{
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 "(E)-2-methylbut-2-enoic acid
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5
-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4
-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-
2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyc
lopenta[a]phenanthren-12-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)1
8-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40
(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58
-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t25-,26-,27-,29+,30
-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CBMQKMMZBOSHHP-VXXSQTRDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "878.50277165"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C47H74O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "879.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(
C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)OC)C)C7(C1(C(CC7)C(=O)C)C)O"
},
{
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=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](
C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6[C
@@H]([C@H]([C@@H]([C@H](O6)C)O)OC)O)OC)OC)C)[C@@]7([C@]1([C@H](CC7)C(=O)C)C)O"
},
{
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 { 187, 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 "878.50277165"
}
},
count {
heavy-atom 62,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}