PC-Compounds ::= {
{
id {
id cid 24847982
},
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,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146
},
element {
f,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
36,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
55,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67
},
aid2 {
16,
17,
34,
21,
90,
27,
32,
49,
34,
35,
49,
56,
134,
64,
143,
65,
144,
145,
146,
14,
17,
19,
24,
15,
18,
68,
16,
23,
69,
21,
22,
20,
27,
20,
70,
71,
21,
72,
73,
28,
74,
75,
26,
29,
30,
25,
76,
77,
78,
79,
80,
26,
81,
82,
31,
32,
83,
84,
85,
86,
87,
88,
33,
89,
35,
91,
92,
93,
35,
94,
37,
38,
39,
42,
45,
48,
95,
96,
40,
43,
97,
41,
44,
98,
41,
99,
100,
101,
102,
46,
103,
104,
50,
51,
105,
47,
52,
106,
107,
108,
47,
109,
110,
111,
112,
113,
114,
115,
53,
116,
117,
118,
54,
119,
57,
120,
60,
121,
122,
56,
123,
56,
58,
59,
124,
125,
61,
126,
59,
127,
128,
129,
130,
131,
132,
133,
62,
63,
64,
135,
136,
65,
67,
66,
137,
66,
138,
139,
140,
141,
142
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 17,
bottom 19,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 18,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 23,
below 69,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 21,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 13,
bottom 20,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 18,
bottom 28,
below 74,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 16,
bottom 19,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 26,
bottom 29,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 38,
top 42,
bottom 39,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 36,
top 43,
bottom 40,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 36,
top 41,
bottom 44,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 38,
top 51,
bottom 50,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 55,
bottom 54,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 10,
top 66,
bottom 62,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 11,
top 66,
bottom 63,
below 138,
parity counterclockwise,
type tetrahedral
},
planar {
left 44,
ltop 39,
lbottom 47,
right 52,
rtop 120,
rbottom 57,
parity opposite,
type planar
},
planar {
left 51,
ltop 43,
lbottom 119,
right 54,
rtop 123,
rbottom 56,
parity opposite,
type planar
},
planar {
left 57,
ltop 52,
lbottom 126,
right 61,
rtop 63,
rbottom 62,
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,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146
},
conformers {
{
x {
{ 61084, 10, -4 },
{ 91221, 10, -4 },
{ 58852, 10, -4 },
{ 106478, 10, -4 },
{ 119624, 10, -4 },
{ 102833, 10, -4 },
{ 30901, 10, -4 },
{ 12978, 10, -3 },
{ 125178, 10, -4 },
{ 48613, 10, -4 },
{ 83254, 10, -4 },
{ 5369, 10, -4 },
{ 84832, 10, -4 },
{ 84832, 10, -4 },
{ 76172, 10, -4 },
{ 67512, 10, -4 },
{ 94294, 10, -4 },
{ 94294, 10, -4 },
{ 76172, 10, -4 },
{ 100131, 10, -4 },
{ 67512, 10, -4 },
{ 58412, 10, -4 },
{ 76333, 10, -4 },
{ 84832, 10, -4 },
{ 67352, 10, -4 },
{ 58332, 10, -4 },
{ 102395, 10, -4 },
{ 110131, 10, -4 },
{ 55064, 10, -4 },
{ 49143, 10, -4 },
{ 48977, 10, -4 },
{ 111523, 10, -4 },
{ 39664, 10, -4 },
{ 93317, 10, -4 },
{ 39581, 10, -4 },
{ 83254, 10, -4 },
{ 85897, 10, -4 },
{ 92716, 10, -4 },
{ 83254, 10, -4 },
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{ 65934, 10, -4 },
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{ 76381, 10, -4 },
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{ 105608, 10, -4 },
{ 74594, 10, -4 },
{ 136852, 10, -4 },
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{ 1185, 10, -2 },
{ 65934, 10, -4 },
{ 129049, 10, -4 },
{ 119544, 10, -4 },
{ 145981, 10, -4 },
{ 65934, 10, -4 },
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{ 34331, 10, -4 },
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{ 82996, 10, -4 },
{ 101113, 10, -4 },
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{ 103161, 10, -4 },
{ 103161, 10, -4 },
{ 90206, 10, -4 },
{ 9809, 10, -3 },
{ 78579, 10, -4 },
{ 70609, 10, -4 },
{ 89756, 10, -4 },
{ 89454, 10, -4 },
{ 83254, 10, -4 },
{ 77054, 10, -4 },
{ 63813, 10, -4 },
{ 59828, 10, -4 },
{ 59828, 10, -4 },
{ 63813, 10, -4 },
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{ 70481, 10, -4 },
{ 78287, 10, -4 },
{ 93759, 10, -4 },
{ 85004, 10, -4 },
{ 8453, 10, -3 },
{ 109749, 10, -4 },
{ 79963, 10, -4 },
{ 140328, 10, -4 },
{ 1324, 10, -2 },
{ 104574, 10, -4 },
{ 115415, 10, -4 },
{ 124567, 10, -4 },
{ 60564, 10, -4 },
{ 133928, 10, -4 },
{ 13197, 10, -3 },
{ 120418, 10, -4 },
{ 113348, 10, -4 },
{ 143449, 10, -4 },
{ 15164, 10, -3 },
{ 148512, 10, -4 },
{ 131245, 10, -4 },
{ 55153, 10, -4 },
{ 51168, 10, -4 },
{ 57274, 10, -4 },
{ 79963, 10, -4 },
{ 61948, 10, -4 },
{ 69919, 10, -4 },
{ 88624, 10, -4 },
{ 83254, 10, -4 },
{ 48613, 10, -4 },
{ 83254, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 34842, 10, -4 },
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 55221, 10, -4 },
{ 47874, 10, -4 },
{ 62596, 10, -4 },
{ 6658, 10, -4 },
{ 33843, 10, -4 },
{ 176808, 10, -4 },
{ 98069, 10, -4 },
{ 98069, 10, -4 },
{ 102319, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 40229, 10, -4 },
{ 24134, 10, -4 },
{ 42182, 10, -4 },
{ 32182, 10, -4 },
{ 37182, 10, -4 },
{ 22113, 10, -4 },
{ 11767, 10, -4 },
{ 47182, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 46093, 10, -4 },
{ 32182, 10, -4 },
{ 31536, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 4201, 10, -3 },
{ 22475, 10, -4 },
{ 59523, 10, -4 },
{ 11625, 10, -4 },
{ 158069, 10, -4 },
{ 66227, 10, -4 },
{ 161116, 10, -4 },
{ 148069, 10, -4 },
{ 153069, 10, -4 },
{ 145022, 10, -4 },
{ 163069, 10, -4 },
{ 170621, 10, -4 },
{ 143069, 10, -4 },
{ 168069, 10, -4 },
{ 158069, 10, -4 },
{ 148069, 10, -4 },
{ 63153, 10, -4 },
{ 4379, 10, -3 },
{ 178064, 10, -4 },
{ 172684, 10, -4 },
{ 133069, 10, -4 },
{ 49654, 10, -4 },
{ 182189, 10, -4 },
{ 193756, 10, -4 },
{ 184251, 10, -4 },
{ 128069, 10, -4 },
{ 200435, 10, -4 },
{ 203541, 10, -4 },
{ 45571, 10, -4 },
{ 118069, 10, -4 },
{ 113069, 10, -4 },
{ 113069, 10, -4 },
{ 103069, 10, -4 },
{ 103069, 10, -4 },
{ 98069, 10, -4 },
{ 118069, 10, -4 },
{ 21016, 10, -4 },
{ 19123, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 26659, 10, -4 },
{ 43382, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 25982, 10, -4 },
{ 32182, 10, -4 },
{ 38382, 10, -4 },
{ 33612, 10, -4 },
{ 37378, 10, -4 },
{ 29461, 10, -4 },
{ 33953, 10, -4 },
{ 48382, 10, -4 },
{ 0, 10, 0 },
{ 36876, 10, -4 },
{ 37695, 10, -4 },
{ 25636, 10, -4 },
{ 70036, 10, -4 },
{ 71706, 10, -4 },
{ 162435, 10, -4 },
{ 139617, 10, -4 },
{ 148922, 10, -4 },
{ 157216, 10, -4 },
{ 139353, 10, -4 },
{ 141929, 10, -4 },
{ 167818, 10, -4 },
{ 167818, 10, -4 },
{ 169343, 10, -4 },
{ 168069, 10, -4 },
{ 174269, 10, -4 },
{ 168069, 10, -4 },
{ 163895, 10, -4 },
{ 156992, 10, -4 },
{ 149146, 10, -4 },
{ 142243, 10, -4 },
{ 69053, 10, -4 },
{ 61248, 10, -4 },
{ 57253, 10, -4 },
{ 182205, 10, -4 },
{ 182679, 10, -4 },
{ 173924, 10, -4 },
{ 168069, 10, -4 },
{ 129969, 10, -4 },
{ 54788, 10, -4 },
{ 53969, 10, -4 },
{ 186803, 10, -4 },
{ 194091, 10, -4 },
{ 18553, 10, -3 },
{ 131169, 10, -4 },
{ 196609, 10, -4 },
{ 205904, 10, -4 },
{ 209679, 10, -4 },
{ 203336, 10, -4 },
{ 39911, 10, -4 },
{ 43039, 10, -4 },
{ 51231, 10, -4 },
{ 178087, 10, -4 },
{ 118895, 10, -4 },
{ 111992, 10, -4 },
{ 96869, 10, -4 },
{ 106169, 10, -4 },
{ 93319, 10, -4 },
{ 93319, 10, -4 },
{ 114969, 10, -4 },
{ 124269, 10, -4 },
{ 91869, 10, -4 },
{ 91869, 10, -4 },
{ 105419, 10, -4 },
{ 105419, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
20,
21,
22,
36,
38,
39,
43,
56,
64,
65
},
aid2 {
24,
18,
23,
1,
27,
28,
3,
29,
45,
97,
98,
50,
9,
10,
11
}
}
}
}
}
},
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 { 179, 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 12
},
{
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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371F07C3D000000000000000000000018000001830000003060
C1820000000060C00000001B00000800000F54A080020208000006008802A0D208020000002000
0008080140004808141200010402500005C000089183C8ECF4CF8000000000000000C000061000
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-4-cyclopro
pyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol;[2-(9-fluoro-11-hydroxy-
10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclope
nta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate;hydrate"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylide
ne]ethylidene]-4-methylenecyclohexane-1,3-diol;propanoic acid
[2-[9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(1-oxopropoxy)-6,7,8,11,1
2,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester;hydrate"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cy
clopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahy
dro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[2
-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,
15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;hydrate"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylide
ne]ethylidene]-4-methylidenecyclohexane-1,3-diol;[2-(9-fluoro-11-hydroxy-10,13
,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a
]phenanthren-17-yl)-2-oxoethyl] propanoate;hydrate"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-oxidanyl-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yli
dene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;[2-(9-fluoranyl-10,13,16-t
rimethyl-11-oxidanyl-3-oxidanylidene-17-propanoyloxy-6,7,8,11,12,14,15,16-octa
hydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] propanoate;hydrate"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-4-cyclopro
pyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol;propionic acid
[2-(9-fluoro-11-hydroxy-3-keto-10,13,16-trimethyl-17-propionyloxy-6,7,8,11,12
,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H37FO7.C27H40O3.H2O/c1-6-23(33)35-15-22(32)28(
36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(
20,28)5;1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-
22(28)16-26(30)18(21)2;/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3;6-7,10,13,
17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b;13-6+,19-7+,21-10-;/t;1
7-,22-,23-,24+,25-,26+,27-;/m.1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KIFRDFHVWZIXGU-YXPMRXLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "934.56064149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C55H79FO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "935.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)
C)OC(=O)CC.CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)
C)OC(=O)CC.C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C
@H](C[C@@H](C4=C)O)O)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 "2021.05.07"
},
value fval { 169, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "934.56064149"
}
},
count {
heavy-atom 67,
atom-chiral 15,
atom-chiral-def 7,
atom-chiral-undef 8,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}