49799159
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
377
378
379
380
381
382
383
384
385
386
387
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
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
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
1
1
1
1
1
1
1
1
2
2
3
4
5
5
6
7
8
9
10
11
12
13
14
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
28
29
30
31
32
33
34
35
35
36
37
37
38
39
39
40
41
42
42
42
43
43
43
44
44
44
45
45
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
77
77
77
79
79
79
81
81
81
82
82
82
83
84
84
84
85
85
86
86
86
87
87
87
89
89
90
91
91
92
92
92
93
93
94
94
95
95
96
96
97
97
98
98
100
101
102
102
102
103
103
104
104
106
106
106
107
107
107
108
108
108
109
109
111
111
111
112
112
112
113
113
114
114
114
116
116
116
117
117
120
120
120
122
122
122
123
123
123
124
125
125
126
126
126
127
127
127
128
128
128
129
129
129
130
131
131
131
132
132
132
133
133
133
135
135
136
136
136
137
137
137
138
138
138
140
140
140
141
141
141
144
144
144
145
145
145
146
146
147
147
147
148
148
148
149
149
149
151
151
151
152
152
152
153
153
154
154
154
155
155
155
156
156
158
158
158
160
160
160
161
161
161
162
162
163
163
163
164
164
166
166
167
167
168
168
169
169
169
170
170
170
171
171
172
172
174
174
174
175
175
175
176
176
176
178
178
179
179
180
181
181
182
182
182
183
183
183
184
184
185
185
187
188
188
190
190
192
192
192
193
193
193
194
194
195
195
196
196
197
197
200
3
95
4
96
106
107
6
117
156
78
80
83
88
90
99
101
104
258
105
110
115
118
119
121
124
130
134
139
142
143
150
162
365
157
159
165
173
177
180
189
382
186
190
384
191
199
387
198
199
73
75
78
77
83
212
80
86
216
85
90
225
88
92
226
91
101
235
99
102
239
103
110
245
105
111
252
109
119
259
108
124
260
113
130
265
115
127
273
118
126
275
116
134
277
125
142
291
121
147
293
128
150
303
139
145
304
135
157
310
138
159
312
143
158
321
149
180
342
152
177
345
165
174
349
173
182
357
164
363
364
176
186
366
168
367
368
188
191
375
198
385
386
74
80
201
76
202
203
76
204
205
206
207
78
79
208
81
82
209
84
210
211
213
214
215
85
217
218
219
87
220
88
221
222
89
223
224
93
94
91
95
227
96
99
228
97
229
98
230
231
232
233
234
100
236
100
237
238
103
104
105
240
241
242
243
244
109
246
247
113
248
249
110
112
250
115
251
117
118
253
114
254
255
121
256
122
123
257
119
120
261
262
263
132
133
264
266
267
268
269
270
271
125
131
272
129
139
274
137
143
276
134
136
278
140
279
280
135
146
281
282
286
287
288
283
284
285
155
292
144
289
290
153
294
295
141
142
296
148
297
298
160
161
299
154
300
301
150
162
302
166
167
165
305
306
164
307
308
151
157
309
163
169
311
156
159
313
171
172
168
314
315
316
317
318
319
320
170
173
322
323
324
325
326
327
328
329
330
175
331
332
333
334
178
337
179
338
335
336
339
340
341
181
343
344
184
346
185
347
183
186
348
350
351
352
177
190
353
187
354
187
355
188
194
195
191
192
356
193
358
359
189
360
189
361
362
369
370
371
372
198
373
374
199
376
377
196
378
197
379
200
380
200
381
383
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
2
2
2
2
2
2
1
1
2
1
1
2
1
1
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
1
1
1
1
1
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
2
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
2
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
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
73
42
74
80
201
1
1
77
43
79
78
208
2
1
79
77
82
81
209
2
1
85
45
87
83
220
2
1
91
47
95
90
227
2
1
92
46
96
99
228
1
1
102
48
104
105
240
1
1
108
52
112
110
250
2
1
109
51
106
115
251
1
1
111
50
117
118
253
1
1
113
53
107
121
256
1
1
116
56
120
119
261
2
1
125
57
131
124
272
2
1
126
55
129
139
274
1
1
127
54
137
143
276
1
1
128
59
136
134
278
2
1
135
61
155
130
292
2
1
138
62
141
142
296
1
1
145
60
162
150
302
2
1
149
64
151
157
309
1
1
151
149
169
163
311
2
1
152
65
159
156
313
2
1
158
63
170
173
322
1
1
174
66
183
186
348
1
1
176
69
190
177
353
2
1
182
67
191
192
356
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
377
378
379
380
381
382
383
384
385
386
387
15.3919
24.7856
14.5258
24.1905
9.1688
9.9563
24.4343
26.3247
21.5801
26.9384
18.409
21.8042
19.0476
17.2355
12.686
19.2827
11.5187
6.474
11.0119
2.5954
18.0774
21.2229
8.1592
5.6211
15.6874
10.3924
6.2256
5.2047
17.8565
12.9605
5.5167
10.6898
11.6687
14.6155
6.6453
7.9977
9.0548
12.2939
7.1543
10.2761
5.7802
24.401
22.1317
25.712
19.28
25.8477
17.7535
19.322
18.3684
10.5676
12.1277
17.7369
21.8356
11.9617
6.972
9.5377
15.9929
4.2264
7.5744
6.6541
18.9472
13.5063
11.2888
16.0036
11.6933
6.8994
11.8288
2.4292
9.3136
4.3058
13.4922
10.4271
24.9589
25.9142
25.0162
25.9495
22.9741
23.7353
23.341
25.3987
24.33
22.7187
21.2238
24.6969
20.2673
25.8931
20.7374
25.9386
21.4811
18.2802
17.2867
25.622
22.4319
21.2739
16.3179
25.2658
23.1756
22.0176
22.4281
22.9684
18.0943
16.3075
18.3009
16.3493
13.3882
13.736
23.4915
18.083
13.0369
18.2952
7.8494
19.0754
22.7016
19.6781
12.4418
10.3568
8.4608
7.3491
11.2271
9.7648
3.5192
20.6705
19.2885
17.2652
16.6792
6.7271
11.6054
8.1296
5.7561
20.9095
17.6215
8.7708
10.1666
8.7893
19.9407
7.1736
10.606
14.3872
6.6203
5.0637
14.9437
15.2227
11.3797
6.9499
6.8277
17.8027
5.1923
4.0927
16.9601
7.1369
16.9943
11.6933
9.6158
5.9939
20.3702
10.8046
17.9475
11.3343
12.6011
14.5025
15.8411
5.8415
16.1458
3.4003
5.8994
17.0416
18.745
5.2617
17.3682
10.5856
9.2419
8.9996
11.5154
7.6065
16.18
10.2795
11.2455
17.2229
18.9262
15.0957
9.6372
12.2685
6.9977
8.2518
8.0094
8.6065
18.1652
14.2533
7.6355
10.0207
12.8264
11.8459
7.3804
8.8884
9.4374
7.94
8.489
10.8497
6.7717
7.7403
24.5852
26.5327
26.0222
24.4916
25.2897
26.1006
26.5634
23.8148
22.7277
24.9375
24.3136
22.4294
22.2334
22.333
23.2041
26.3127
24.1201
24.9243
25.2737
20.139
26.3828
25.2771
20.1195
21.2257
19.3364
26.4598
16.7783
26.2955
22.5604
20.6844
15.846
16.5122
25.8818
24.7029
18.3481
23.7651
21.8891
23.4295
18.9185
15.784
18.8725
17.688
16.1619
15.7348
18.9884
13.1429
14.1487
24.0845
23.0787
18.6033
12.7012
10.1172
7.1778
19.6275
18.8934
23.1758
19.0628
17.2615
11.9824
18.2902
10.5036
7.8625
8.8861
10.381
22.1082
20.7468
21.2858
20.5942
18.7175
19.0469
19.8595
16.9933
11.3988
6.1708
6.3896
11.1443
9.226
7.7926
6.0064
5.241
18.2414
17.7244
10.7343
10.4158
9.5989
8.7027
8.1546
8.8389
6.5545
7.0974
16.3622
19.7848
4.0659
10.253
10.6389
14.3204
4.8134
5.5788
15.352
7.569
7.0262
6.2931
7.0555
6.0381
5.7002
4.9303
4.343
3.5775
16.328
18.9754
17.6008
13.6133
11.6933
6.276
5.4992
20.9301
20.6365
19.8103
10.3427
10.9826
10.669
10.7211
13.9461
14.2289
15.0588
15.5675
16.3975
16.1147
5.3022
6.0491
15.5393
15.914
3.15
3.9154
4.9796
5.7564
16.4574
19.2169
17.9432
17.6
16.7931
15.7827
11.071
10.29
12.1786
9.624
9.2314
7.8438
7.1367
16.7996
16.2011
15.5603
10.7179
16.751
19.5105
11.6696
11.2546
6.5789
6.4748
8.0199
7.6274
18.2775
2.2564
2
4.5933
9.1531
3.8518
4.167
14.1969
14.6223
10.6384
10.0747
12.4448
11.7918
13.0588
7.7993
7.9033
9.0123
9.9016
7.4758
8.3651
6.2633
7.1522
8.8943
9.8094
10.7827
6.7769
-0.666
9.8628
-0.166
10.6664
-9.5353
-9.99
-0.0402
2.7717
-1.8662
6.1039
-2.3965
6.3731
-2.613
1.808
-1.7224
-5.7712
1.5816
-8.0158
2.0265
-10.1741
-8.6998
13.8219
0.651
-4.9659
-10.7777
4.593
-1.8572
-2.5192
14.2067
-11.4974
-11.8707
8.2942
-13.2671
13.2185
4.303
-10.8606
-10.8775
11.2541
-15.0884
9.7522
-14.034
1.4211
-0.5126
4.0987
-1.3821
7.077
-2.0717
3.022
-4.7073
-5.3146
1.1764
-7.339
12.4948
2.8431
-6.7045
0.3911
-9.4086
-10.4985
-1.4717
-4.0168
13.2336
-10.477
5.7476
12.7605
-11.5107
-10.9468
8.6797
-6.5554
-12.361
0.4225
11.1539
11.4776
2.251
1.9759
0.6403
0.9825
0.0263
0.6749
-0.904
3.1491
-1.0514
-1.6868
-0.9318
-1.9817
-1.2234
5.0822
-2.106
6.0812
-2.7746
-1.4049
-1.2913
8.0512
-2.4648
-3.7529
-1.0435
8.9856
-3.1334
-4.4214
5.5916
-4.1117
-2.9148
0.3456
-3.8005
1.3447
-2.4344
0.4472
11.3815
-6.4981
1.1623
-5.6138
-8.2914
-6.375
11.9948
-7.1729
1.966
0.786
-8.9646
-7.532
1.0499
1.5919
-9.7914
-7.0499
-8.0939
-8.1165
-8.8119
-5.8287
3.7775
-0.7515
-5.5899
12.8722
-9.1467
1.4821
2.5076
-0.1256
13.12
-0.458
3.7434
-10.2512
-4.9256
-6.3114
-11.0821
-9.8922
4.7517
0.5167
-3.1241
-10.1301
-10.2397
-6.0726
13.0522
-2.2689
14.0516
-10.5107
3.8833
0.8102
14.0231
-10.3178
13.2108
6.7466
-10.5642
-11.9794
-11.5233
-3.2902
14.5808
-6.7942
-10.9468
-10.7788
-10.4649
0.129
14.979
7.4095
4.8108
3.0958
7.73
-11.6539
15.5803
-12.1022
-12.361
-11.7622
-11.4483
12.3413
7.0926
9.5778
-12.4473
4.9507
3.2356
-11.6539
-12.097
11.8024
4.1631
-11.1363
10.4077
10.4841
-13.3712
7.7554
6.1127
7.4386
5.7957
10.5712
-14.1645
6.4587
3.0144
1.9327
2.5864
0.3098
0.0838
0.3812
1.0695
-0.099
-0.8126
-0.9276
-0.4316
-1.0564
-1.301
-2.1722
-2.0726
3.9451
-2.2091
-2.5584
-1.7542
-1.83
4.702
5.1526
-2.1569
-1.7239
-1.9995
7.1754
-1.9725
8.5698
-1.8583
-3.9449
-1.4456
-0.4547
8.9152
8.7257
-1.8962
-2.9414
-5.028
-4.5262
3.4928
0.6778
-4.0406
-3.8942
1.9357
1.2627
-4.7093
0.2664
0.9099
11.5623
10.9189
-6.8351
0.3815
-4.8886
-8.8125
-6.0929
-5.7823
12.7002
-7.2492
2.4275
1.7791
-7.6186
1.3884
-9.1272
-8.5135
1.66
13.0516
-7.6652
-6.9736
-6.4346
-7.8523
-8.6649
-8.3355
-9.3464
2.5832
-6.1023
-6.9171
3.363
0.927
-0.2311
-5.0227
-5.2448
-9.1419
-8.5353
2.2585
3.0753
2.7568
2.0983
1.414
0.8658
-0.4897
-1.0733
-9.9065
13.7201
-11.0974
3.2337
4.3625
-10.8676
-6.8786
-6.6565
-10.6155
0.5484
1.1319
-2.81
-1.1323
-3.9459
-9.8841
-9.6778
-5.5054
-5.7276
13.6204
13.853
13.9231
-11.0877
-9.6607
1.3622
1.1839
13.7568
14.583
14.2894
-10.7313
-9.7239
5.7335
6.6552
-11.7058
-12.5358
-12.253
-12.0797
-11.7969
-10.967
-3.596
-3.8744
14.7093
14.0058
-7.3614
-7.1392
-0.423
-0.2447
-10.5712
-10.0627
14.7472
15.5541
15.2109
13.3398
7.7952
7.9544
-11.8965
5.2991
2.5208
-12.2267
-10.374
15.5591
16.1999
15.6014
-11.6638
-12.1644
-11.6559
9.7383
8.9137
-11.9902
-12.7804
5.5257
2.7473
-12.7067
-5.9599
-7.0028
-2.6222
-12.9599
0.0002
1.0268
12.4199
11.3042
-11.0822
-10.5186
10.6446
11.1017
11.5972
-13.8283
-13.038
8.3629
5.7017
7.8496
5.1882
3.8147
6.2622
-10.2786
11.5316
11.9854
-15.5803
5
5
6
6
8
8
6
5
8
8
8
8
6
6
5
6
6
5
6
5
5
5
5
6
5
8
8
6
6
5
8
8
5
8
8
8
8
6
5
8
8
8
8
6
8
8
8
8
8
8
73
77
79
85
89
89
91
92
93
94
97
98
102
108
109
111
113
116
125
126
127
128
135
138
145
146
146
149
151
152
153
153
158
166
167
171
172
174
176
178
179
181
181
182
184
185
194
195
196
197
201
208
82
87
93
94
227
228
97
98
100
100
104
112
251
253
256
120
131
129
137
136
155
141
162
166
167
309
169
313
171
172
170
178
179
184
185
183
190
187
187
194
195
192
189
189
196
197
200
200
0
Compound
Canonicalized
5
2010.09.21
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6470
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
43
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
35
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
32
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE007000000000000000000000000001600000003060C1800000000000015400001E04100800000D2CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C128H187N31O35S6/c1-12-68(9)103-127(193)136-70(11)105(171)151-88-59-195-196-61-90-120(186)150-87(58-162)118(184)152-91-62-198-200-64-93(153-117(183)86(57-161)149-110(176)78(41-42-100(169)170)137-96(165)52-134-108(88)174)123(189)157-101(66(5)6)125(191)147-82(48-72-30-19-15-20-31-72)114(180)142-79(46-65(3)4)106(172)132-53-97(166)138-89(119(185)145-83(49-73-32-21-16-22-33-73)115(181)158-104(69(10)13-2)128(194)159-45-27-36-94(159)124(190)135-54-98(167)139-90)60-197-199-63-92(154-126(192)102(67(7)8)156-111(177)77(35-24-26-44-130)140-116(182)85(56-160)148-109(175)76(141-121(91)187)34-23-25-43-129)122(188)144-81(50-74-37-39-75(163)40-38-74)112(178)143-80(47-71-28-17-14-18-29-71)113(179)146-84(51-95(131)164)107(173)133-55-99(168)155-103/h14-22,28-33,37-40,65-70,76-94,101-104,160-163H,12-13,23-27,34-36,41-64,129-130H2,1-11H3,(H2,131,164)(H,132,172)(H,133,173)(H,134,174)(H,135,190)(H,136,193)(H,137,165)(H,138,166)(H,139,167)(H,140,182)(H,141,187)(H,142,180)(H,143,178)(H,144,188)(H,145,185)(H,146,179)(H,147,191)(H,148,175)(H,149,176)(H,150,186)(H,151,171)(H,152,184)(H,153,183)(H,154,192)(H,155,168)(H,156,177)(H,157,189)(H,158,181)(H,169,170)/t68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,101-,102-,103-,104-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
AXGAZCWAIVSFHO-OHTGTQMRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2911.216368
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C128H187N31O35S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2912.43108
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCCCN)CO)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)NCC(=O)N3)C(C)CC)CC8=CC=CC=C8)CC(C)C)CC9=CC=CC=C9)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N1)CC(=O)N)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCCN)CO)CCCCN)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)NCC(=O)N3)[C@@H](C)CC)CC8=CC=CC=C8)CC(C)C)CC9=CC=CC=C9)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)CO)CO)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1170
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2910.213013
200
26
26
0
0
0
0
0
1
1001