53468170
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
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
16
16
16
16
16
16
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
6
7
8
9
10
11
12
13
14
15
16
16
17
18
18
19
20
21
22
23
24
25
25
26
27
28
29
30
31
32
32
33
34
35
36
36
37
38
38
39
40
41
42
42
43
44
45
46
46
46
47
47
47
48
48
48
49
49
49
50
50
50
51
51
51
52
52
52
53
53
53
54
54
54
55
55
55
56
56
56
57
57
57
58
58
58
59
59
59
60
60
60
61
61
61
62
62
62
63
63
63
64
64
64
65
65
65
66
66
66
67
67
67
68
68
68
69
69
69
70
70
70
71
71
71
72
72
72
73
73
73
74
74
74
75
75
75
76
76
76
77
77
77
78
78
78
79
79
80
80
80
81
81
81
82
82
82
83
83
83
84
84
85
85
85
86
86
86
87
87
87
88
88
89
90
90
92
92
92
93
95
95
96
96
96
97
97
97
98
98
98
99
99
99
100
100
100
101
101
101
102
102
102
103
103
104
104
104
105
105
105
106
106
106
107
107
107
108
108
109
111
111
113
113
113
114
114
114
116
117
117
118
118
118
119
119
119
120
121
121
122
123
123
124
125
125
126
126
126
127
127
127
128
128
129
129
129
130
130
130
131
131
132
133
133
134
134
135
135
136
136
137
137
140
142
143
144
144
144
145
145
146
146
147
147
147
148
148
148
149
149
150
150
150
152
152
153
153
153
154
154
154
156
156
157
157
157
158
158
162
162
162
163
163
163
165
165
165
166
166
166
169
169
170
171
171
172
172
173
173
173
174
174
175
175
175
177
177
177
178
178
179
179
179
180
180
180
181
181
181
182
184
184
187
187
188
188
188
190
190
190
191
191
191
193
193
193
194
194
194
195
196
196
197
197
197
3
134
4
136
149
158
6
156
177
89
91
93
94
109
110
112
115
116
121
282
120
131
294
132
138
139
141
142
143
152
323
151
155
159
160
161
164
169
337
167
168
170
174
351
176
184
363
182
183
186
189
197
189
192
195
81
84
89
85
88
93
91
97
216
94
100
222
98
103
109
90
116
231
95
120
233
110
126
255
115
127
259
112
130
260
111
132
261
122
124
263
123
143
274
125
142
277
139
147
287
135
151
288
138
157
293
141
148
292
145
161
301
146
164
305
154
155
310
160
162
314
150
170
318
159
324
325
168
173
329
167
332
333
171
182
336
172
185
338
176
180
348
178
183
349
186
188
355
185
360
361
187
195
362
185
364
192
196
371
82
91
198
83
199
200
84
201
202
203
204
86
94
205
87
206
207
88
208
209
210
211
90
92
212
96
213
214
95
102
215
106
107
217
104
110
218
99
112
219
101
220
221
105
115
223
103
224
225
108
226
227
228
229
113
114
230
118
119
232
234
235
236
237
238
239
117
122
111
121
240
244
245
246
241
242
243
125
124
128
250
251
252
247
248
249
123
129
253
254
131
256
133
257
258
134
138
262
136
139
264
137
265
266
267
268
141
269
270
271
272
135
140
273
275
276
144
278
279
280
140
281
283
145
146
159
284
285
153
286
156
289
152
155
290
149
160
291
295
296
151
158
297
165
298
167
299
300
161
163
302
303
304
168
306
307
308
309
164
169
311
166
312
313
315
316
317
172
319
320
321
322
171
174
326
327
328
175
176
330
179
331
181
334
335
178
339
340
186
341
342
343
344
183
184
345
189
346
347
187
190
350
352
353
191
192
354
356
357
358
193
194
359
365
366
367
368
369
370
196
372
373
374
375
376
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
1
1
2
1
1
2
2
2
2
2
2
1
1
2
2
2
2
2
2
1
1
2
2
2
1
1
2
1
1
2
2
2
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
81
46
82
91
198
1
1
85
47
86
94
205
1
1
90
51
92
89
212
2
1
95
52
102
93
215
2
1
97
48
104
110
218
1
1
98
50
99
112
219
1
1
100
49
105
115
223
1
1
111
56
121
109
240
2
1
121
16
111
129
253
1
1
123
58
131
120
256
2
1
126
53
134
138
262
1
1
127
54
136
139
264
1
1
135
61
144
132
278
2
1
145
64
153
142
286
2
1
146
65
156
143
289
2
1
147
60
152
155
290
1
1
148
63
149
160
291
1
1
150
68
158
151
297
2
1
152
25
147
165
298
1
1
154
66
163
161
302
2
1
162
67
169
164
311
2
1
171
72
174
170
326
2
1
173
70
175
176
330
1
1
174
36
171
179
331
1
1
178
75
177
186
341
1
1
180
74
184
183
345
2
1
184
38
180
190
350
1
1
188
76
191
192
354
1
1
1
5
255
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
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
9.4117
13.9151
9.4075
13.3214
9.7157
10.6953
10.11
9.3452
11.442
13.2108
9.271
8.7712
6.8591
13.4943
10.9755
9.912
10.5641
9.0369
12.9117
7.8687
13.4803
7.2256
11.8398
9.7336
14.1022
15.4421
13.1706
15.3558
8.5882
12.6014
9.048
8.5706
10.1661
8.2573
16.5796
18.7486
5.7654
7.377
15.475
9.0203
10.7537
2.9975
3.1207
12.6311
16.3312
10.2794
11.4298
9.8466
12.4107
8.8756
10.793
10.8994
9.5456
12.5242
7.6428
11.5912
13.1302
10.3768
11.3269
12.4545
14.045
8.5447
8.6849
11.8184
9.9235
12.2096
9.5929
15.3089
15.148
6.5605
11.3148
17.1962
13.6518
7.4087
9.368
11.831
15.1319
15.6986
13.6127
14.2185
10.1234
9.0893
9.4153
10.4857
12.2388
13.0479
12.7388
11.7388
10.4445
10.6164
9.9785
10.1476
11.2561
12.3338
11.0785
10.6781
9.7295
8.2325
7.2714
12.4685
7.3608
10.8899
8.3741
8.8059
13.3297
10.2093
11.6775
11.6461
9.692
9.6287
10.6205
7.811
8.6761
8.0121
12.5065
10.9718
11.5609
14.2005
13.3201
10.7212
10.7225
12.614
10.5462
12.483
11.1506
9.4812
12.5214
10.7647
11.635
7.7405
10.0369
12.5313
12.6089
9.4363
13.3703
13.5151
10.8906
8.5015
12.498
11.8127
8.0968
11.4985
10.2151
13.7627
11.663
10.0634
12.3913
9.4606
9.4239
14.7152
14.5048
13.1689
11.8631
12.0935
12.3093
9.3997
7.71
13.7214
14.7555
9.5172
11.9625
9.6867
12.6129
9.7974
13.0133
12.1326
11.1147
7.5093
8.7463
16.3026
17.0843
12.6521
6.1131
18.055
5.1156
6.4291
11.0113
10.3477
18.3319
7.7247
4.5553
16.3915
8.7044
7.061
14.1321
10.9414
16.5033
12.8247
3.5578
6.0814
13.19
13.2248
14.1788
12.5663
15.5494
14.6185
2
9.6641
8.8842
8.5005
8.8196
9.5763
10.6243
11.0925
11.5512
13.3579
13.6143
13.3453
12.674
11.8036
11.1324
10.6385
9.6587
9.6872
11.2817
9.4016
10.0585
9.3524
9.0211
7.0978
6.662
12.985
13.0885
6.7409
7.2923
10.5718
10.3106
8.1861
8.9435
9.2981
10.7241
13.8636
10.8729
9.6617
9.9187
10.757
11.6996
12.2971
11.6554
10.2728
8.3892
7.52
7.635
8.0613
8.5956
9.2908
13.9401
13.3142
12.7001
13.8956
14.7403
14.5053
10.7857
12.854
8.9808
10.5395
10.8954
11.0772
13.1437
7.0232
11.6625
10.3139
13.7481
11.6767
10.193
11.3814
12.2008
11.8886
7.312
8.343
10.6172
9.9226
13.1806
10.1425
8.8533
10.0445
11.4703
13.8661
14.1178
13.4764
10.397
9.9752
11.8907
13.1589
13.7963
12.0742
13.0462
14.5456
9.2164
13.2309
8.7706
8.2476
9.0834
8.7212
8.9465
10.037
15.5598
13.2654
12.1875
12.4398
12.1572
12.6373
8.8544
9.0144
9.509
7.0911
7.5141
13.1188
13.7602
12.7039
9.2872
13.0968
13.0787
9.047
12.4008
12.9168
13.6257
15.0609
11.6488
11.6668
8.1263
8.64
14.1987
15.7635
14.7758
17.6966
12.0744
12.7735
6.1544
5.8062
18.6568
11.903
10.8508
4.5496
5.2664
17.7644
7.9876
13.9739
11.5566
11.3966
9.89
17.7362
18.5037
18.9277
6.892
5.1213
4.4044
7.8202
9.1721
7.6684
19.3504
17.098
16.7792
13.3094
11.7303
5.9569
5.474
6.2058
13.4164
15.4539
15.4296
15.1676
6.9656
13.9104
14.2713
14.7918
14.0863
13.051
12.1797
12.0817
14.5866
14.0055
14.5492
1.9559
1.3816
2.0441
0.38
-0.6369
0.559
-1.4416
3.4741
3.6749
-1.9064
-1.4752
3.0205
1.7354
-6.3044
-0.8109
-3.5761
0.9045
-2.0538
-7.262
3.0334
2.8574
-6.3851
-0.9458
0.0267
0.047
-1.9001
2.7489
-0.397
-3.7663
-0.7948
-5.2113
1.4525
-1.4633
2.2004
2.722
-2.2158
3.0733
-2.738
-0.6738
5.3168
7.415
0.0339
6.8677
7.1586
5.1342
3.4065
3.599
3.6338
-0.8945
1.9946
-0.5801
1.0932
-4.8717
-1.0442
2.0637
-0.1379
0.5705
-2.3132
-5.703
4.3204
1.9495
-1.0115
0.0401
-4.2731
0.8792
0.3287
-0.8003
1.6654
-0.4355
1.2449
-1.6653
-6.9309
2.7257
-3.5122
-0.1598
-3.1353
4.7695
5.1709
5.4321
-2.2356
2.0214
-1.4037
4.2919
-0.8065
-1.1908
-2.2447
-1.9782
1.4068
1.9946
2.9457
2.9457
-0.964
-1.0141
-0.7013
-1.8974
2.038
1.255
2.0611
-2.7451
-0.4446
-4.1443
-4.5308
0.9237
-5.5628
3.0432
-5.7782
-0.8279
1.432
-3.6284
-2.7094
3.6975
-5.3973
-0.2965
-5.6815
-3.2695
-1.8194
-0.2197
0.7487
-1.0538
4.6879
0.9403
2.4319
2.0458
-6.6763
3.4708
2.0076
5.0749
-1.0429
0.0292
0.3914
5.2929
-7.0854
-1.3472
2.8682
-5.4602
6.067
0.2026
-4.9713
0.2796
6.285
-0.1715
0.2138
6.672
-0.4439
-0.9601
1.8724
-5.8911
-0.8894
1.7773
-0.1275
0.9127
0.7374
-2.4699
-3.4178
-0.7562
-1.8692
-0.5718
-0.2867
2.5254
1.43
-2.3581
-6.0111
1.0826
-0.694
1.3975
-1.4263
1.5383
-1.744
-2.3035
-2.5324
2.4097
1.7375
-1.7771
-1.1535
-3.1579
3.62
-1.3941
3.5488
4.5687
4.6236
5.3717
-2.3549
5.7182
4.3771
0.434
5.919
6.4663
-2.2582
6.1763
1.4277
5.3202
4.3059
6.2655
6.2512
4.4037
6.4003
7.0329
3.0102
3.3754
5.063
-1.5218
-0.6057
-1.385
-2.4168
-2.8435
-2.5825
-1.8509
0.9072
1.4577
2.2468
3.0746
3.5623
3.5623
3.0746
-1.6337
-1.5161
-2.3126
2.6469
-1.0117
-2.7672
-0.9367
-3.8271
-3.9356
-4.6449
1.3268
0.9296
-5.5553
-6.179
3.5754
2.8223
-6.369
-6.0234
-1.205
-1.6604
1.7471
2.6832
-3.3377
-4.176
-3.919
-3.329
-2.6873
-2.0898
-6.4572
0.2724
0.1574
-0.7119
-1.739
-2.4342
-1.8999
2.4379
3.0519
2.426
0.4004
0.6354
1.4802
-7.2931
2.8991
-0.3938
2.6275
-1.6079
-0.4272
0.5962
-2.3359
-6.3189
0.1998
4.3708
0.4864
5.053
-7.6511
-7.339
-6.5196
-0.8991
-1.4935
3.0865
3.4775
6.3069
2.5236
0.4135
0.3231
-1.6147
-5.3435
0.4251
0.8984
6.6601
-7.8788
7.2871
-6.0317
-6.5102
-1.3535
-0.145
-4.6387
1.8496
-0.2598
1.409
0.7683
1.1861
3.3909
1.1329
0.6453
-2.565
-0.1437
-2.3976
-1.6415
-1.3195
-0.8696
2.8204
2.0396
2.1265
1.467
0.8418
-2.5037
-2.9769
-0.8096
1.8716
-1.814
-1.0172
1.5388
-1.6475
-2.3564
-1.8405
-1.097
-1.9158
-2.7126
1.7362
1.1267
0.2154
-7.0053
-7.4267
-1.7431
-3.3831
-3.7659
2.2572
3.0813
-1.5432
-3.7084
-3.9234
3.2959
2.9474
0.0883
2.9328
-3.6651
4.3286
5.1094
6.0879
-2.5267
-2.9507
-2.1832
5.5476
4.63
4.9785
4.3057
4.5827
6.5907
-0.8229
1.2524
1.9829
5.7069
4.8203
6.8729
6.1411
5.6582
6.8283
-2.7654
-1.6918
1.7013
7.8788
-0.8599
5.7873
6.4928
7.0134
7.4195
7.5176
6.6463
4.7908
3.2829
2.7593
5.6815
5.0189
4.4446
8
8
6
6
5
5
5
6
5
8
8
6
8
8
5
5
8
5
6
8
8
5
8
5
6
6
5
5
6
5
5
6
5
6
5
6
5
5
57
57
81
85
90
95
97
98
100
108
108
111
117
117
121
123
124
126
127
128
133
135
137
145
146
147
148
150
152
154
162
171
173
174
178
180
184
188
122
124
198
205
92
102
104
219
105
117
122
240
124
128
16
131
133
262
264
137
140
144
140
153
289
290
291
297
25
163
169
326
175
36
341
345
38
191
0
Compound
Canonicalized
5
2011.09.13
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
46
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
38
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C58B0030000000000000005801F000001E04100800000D3CE5DE06BFC8F3C99600A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E80000000000200000000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C117H179N35O39S6/c1-50(2)32-65-114(188)150-29-18-24-76(150)106(180)145-87(52(5)6)109(183)139-69-44-192-193-45-70-100(174)136-68(43-154)99(173)138-71-46-194-196-48-73(142-113(187)91(56(11)157)147-96(170)62(26-27-85(166)191-13)129-81(162)39-126-94(69)168)103(177)144-86(51(3)4)108(182)128-37-80(161)124-38-84(165)143-89(54(9)155)111(185)141-72(101(175)134-64(35-79(119)160)97(171)149-92(57(12)158)116(190)152-31-17-23-75(152)105(179)127-41-83(164)131-70)47-195-197-49-74(104(178)148-90(55(10)156)112(186)132-61(22-16-28-122-117(120)121)95(169)133-63(34-78(118)159)93(167)125-40-82(163)130-65)140-110(184)88(53(7)8)146-107(181)77-25-19-30-151(77)115(189)66(135-98(172)67(42-153)137-102(71)176)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,50-57,61-77,86-92,123,153-158H,16-19,22-35,37-49H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,167)(H,126,168)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,173)(H,139,183)(H,140,184)(H,141,185)(H,142,187)(H,143,165)(H,144,177)(H,145,180)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H4,120,121,122)/t54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,86+,87+,88+,89+,90+,91+,92+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
UANYSHFLEQDUSS-PFCGUHOFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-8.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2891.145722
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C117H179N35O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2892.27426
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)OC)C(C)O)CO)C(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)OC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1280
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2890.142367
197
28
28
0
0
0
0
0
1
1000