PC-Compounds ::= {
{
id {
id cid 54715172
},
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,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
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,
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,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
47,
47,
48,
48,
49,
49,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
66,
66,
67,
67,
67,
68,
68,
69,
69,
69,
70,
70,
70,
71,
72,
72,
73,
73,
75,
75,
75,
76,
77,
78,
78,
78,
79,
79,
80,
81,
82,
83,
84,
84,
84,
85,
85,
85,
86,
88,
88,
90,
90,
90,
91,
91,
91,
92,
93,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
97
},
aid2 {
28,
126,
34,
127,
46,
51,
48,
50,
51,
54,
50,
53,
140,
55,
57,
57,
60,
59,
150,
61,
63,
63,
67,
65,
167,
68,
168,
71,
169,
74,
76,
176,
81,
178,
77,
86,
181,
87,
92,
72,
84,
85,
83,
90,
91,
87,
179,
180,
89,
92,
182,
93,
94,
191,
29,
30,
37,
31,
38,
98,
34,
36,
42,
32,
35,
99,
33,
41,
44,
39,
43,
100,
35,
101,
102,
103,
40,
47,
104,
40,
105,
106,
39,
107,
108,
109,
110,
111,
112,
45,
113,
114,
115,
116,
117,
46,
118,
119,
120,
121,
122,
46,
123,
124,
125,
48,
49,
128,
129,
50,
130,
52,
131,
53,
132,
133,
55,
134,
55,
56,
135,
136,
137,
138,
139,
58,
141,
59,
142,
143,
61,
144,
61,
62,
145,
146,
147,
148,
149,
64,
151,
65,
152,
153,
71,
155,
68,
69,
72,
154,
71,
78,
158,
74,
76,
70,
156,
157,
73,
75,
159,
160,
77,
161,
74,
81,
79,
162,
163,
80,
80,
164,
165,
166,
82,
83,
87,
82,
86,
88,
170,
171,
172,
173,
174,
175,
89,
89,
177,
183,
184,
185,
186,
187,
188,
93,
189,
190,
95,
96,
97,
192,
193,
194,
195,
196,
197,
198,
199,
200
},
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,
single,
single,
double,
single,
single,
single,
single,
double,
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,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 28,
above 1,
top 29,
bottom 30,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 31,
bottom 38,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 28,
top 36,
bottom 34,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 29,
top 32,
bottom 35,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 41,
bottom 33,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 43,
bottom 39,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 30,
bottom 35,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 30,
top 47,
bottom 40,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 3,
top 45,
bottom 43,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 3,
top 52,
bottom 5,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 52,
bottom 55,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 55,
bottom 56,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 53,
bottom 54,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 8,
top 58,
bottom 9,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 10,
top 58,
bottom 61,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 9,
top 61,
bottom 62,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 11,
top 59,
bottom 60,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 11,
top 64,
bottom 12,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 13,
top 64,
bottom 71,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 68,
top 69,
bottom 72,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 12,
top 71,
bottom 78,
below 158,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 14,
top 66,
bottom 74,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 69,
top 73,
bottom 75,
below 159,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 15,
top 65,
bottom 67,
below 160,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 23,
top 66,
bottom 77,
below 161,
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,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200
},
conformers {
{
x {
{ 163182, 10, -4 },
{ 154387, 10, -4 },
{ 109292, 10, -4 },
{ 175591, 10, -4 },
{ 100632, 10, -4 },
{ 193186, 10, -4 },
{ 74651, 10, -4 },
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{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 61257, 10, -4 },
{ 5369, 10, -4 },
{ 69917, 10, -4 },
{ 49006, 10, -4 },
{ 87401, 10, -4 },
{ 34616, 10, -4 },
{ 105773, 10, -4 },
{ 34654, 10, -4 },
{ 132686, 10, -4 },
{ 52433, 10, -4 },
{ 105773, 10, -4 },
{ 25936, 10, -4 },
{ 123968, 10, -4 },
{ 149968, 10, -4 },
{ 163144, 10, -4 },
{ 154503, 10, -4 },
{ 163105, 10, -4 },
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{ 127453, 10, -4 },
{ 163067, 10, -4 },
{ 12737, 10, -3 },
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{ 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 },
{ 61257, 10, -4 },
{ 1403, 10, -3 },
{ 61257, 10, -4 },
{ 69917, 10, -4 },
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{ 1403, 10, -3 },
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{ 69917, 10, -4 },
{ 87517, 10, -4 },
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{ 105889, 10, -4 },
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{ 115327, 10, -4 },
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{ 16725, 10, -3 },
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{ 153168, 10, -4 },
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{ 100632, 10, -4 },
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{ 98172, 10, -4 },
{ 91972, 10, -4 },
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{ 74651, 10, -4 },
{ 65991, 10, -4 },
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{ 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 },
{ 61322, 10, -4 },
{ 28059, 10, -4 },
{ 65932, 10, -4 },
{ 73902, 10, -4 },
{ 1403, 10, -3 },
{ 78512, 10, -4 },
{ 1403, 10, -3 },
{ 46978, 10, -4 },
{ 83471, 10, -4 },
{ 91453, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1732, 10, -3 },
{ 57272, 10, -4 },
{ 0, 10, 0 },
{ 40669, 10, -4 },
{ 38498, 10, -4 },
{ 46993, 10, -4 },
{ 58113, 10, -4 },
{ 66556, 10, -4 },
{ 64188, 10, -4 },
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style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
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wedge-up,
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wedge-up,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
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}
}
},
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 { 268, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 25
},
{
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 13
},
{
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 14
},
{
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 '00000371F07FBE000000000000000000000000000001820000003468
D1830000000060C10000001E00100800000FFCF1980732CE83C006008802A5D258028200002122
00008881CD6CC81B773EDAF1F3B6700867F411DFF907FEEEFCAF88400140041A1000D080069008
34200180000C000000'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 "(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7
-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4
H-tetracene-2-carboxamide;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-y
l]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydr
opyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,1
7-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 "(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)-1-oxoethyl]amino
]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahy
dro-4H-tetracene-2-carboxamide;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]ox
y]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dih
ydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopent
a[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 "(4S,4aS,5aR,12a<
I>R)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,
10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4<
I>H-tetracene-2-carboxamide;3-[(3S,5R,8R,9S,10
S,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-d
imethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthre
n-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 "(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7
-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4
H-tetracene-2-carboxamide;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-hydr
oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]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"
},
{
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 "(4S,4aS,5aR,12aR)-9-[2-(tert-butylamino)ethanoylamino]-4,7
-bis(dimethylamino)-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,
5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,1
7R)-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-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-o
xidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet
radecahydrocyclopenta[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 "(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7
-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-
4H-tetracene-2-carboxamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6
R)-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-tetrahyd
ropyran-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.C29H39N5O8/c1-19-36(47)28(42)15-34(50-1
9)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;1-2
8(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)
26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h12,19-21,23-31,33-38,42-45,47
-48H,6-11,13-18H2,1-5H3;10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(
H,32,35)/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,
38-,39+,40+,41+;12-,14-,21-,29-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FFVTVMVLJBNBGD-VVSUPXOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1365.70946993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C70H103N5O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1366.6"
},
{
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(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=
O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)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(C)(C)NCC(=O)NC1=CC(
=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(
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 "2021.05.07"
},
value fval { 409, 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 "1365.70946993"
}
},
count {
heavy-atom 97,
atom-chiral 25,
atom-chiral-def 25,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}