16151960
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
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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
2
2
3
3
4
4
5
5
6
6
7
8
9
10
11
12
13
13
14
14
15
15
16
16
17
17
18
18
19
20
21
22
22
22
22
23
23
23
23
24
24
24
24
25
25
25
26
26
26
27
27
27
28
28
29
29
30
30
31
31
32
32
33
33
34
34
35
35
36
36
37
38
39
40
40
41
41
42
42
46
46
47
47
48
48
49
49
50
50
51
51
52
52
53
53
54
54
55
56
57
58
59
60
61
62
63
70
70
71
71
72
72
73
74
75
76
76
77
77
78
78
79
80
81
82
83
84
85
85
86
86
87
87
91
91
91
92
92
92
93
93
93
94
94
94
95
95
95
96
96
96
97
97
97
98
98
98
99
99
99
100
100
101
101
102
102
103
103
103
104
104
104
105
105
105
106
106
107
107
108
108
112
113
114
115
115
115
116
116
116
117
117
117
118
118
118
119
119
119
120
120
120
121
121
121
122
122
122
123
123
123
124
124
124
125
125
125
126
126
126
64
91
65
92
66
93
69
96
68
95
67
94
66
65
64
67
68
69
102
108
101
107
100
106
109
117
110
116
111
115
111
110
109
25
30
33
36
27
28
32
35
26
29
31
34
30
42
48
29
41
47
28
40
46
64
69
65
68
66
67
37
38
37
39
38
39
43
51
45
50
44
49
43
44
45
43
54
44
53
45
52
56
60
57
59
55
58
55
62
56
63
57
61
58
63
59
62
60
61
70
71
72
76
77
78
75
74
73
74
79
73
80
75
81
84
83
82
79
84
81
83
80
82
87
86
85
88
89
90
88
89
88
90
89
90
97
131
132
98
129
130
99
127
128
102
133
138
101
134
135
100
136
137
103
139
140
104
141
142
105
143
144
149
150
147
148
145
146
109
155
156
110
153
154
111
151
152
113
114
112
114
112
113
157
158
159
118
119
120
121
122
123
124
125
126
160
184
185
167
168
186
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
161
162
163
164
165
166
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
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
2
1
1
2
2
1
1
2
1
2
1
2
1
1
1
2
1
2
1
2
1
1
2
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
1
2
1
2
1
1
1
1
1
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
2
2
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
22
25
30
33
36
3
1
23
27
28
32
35
3
1
24
26
29
31
34
3
1
25
22
30
42
48
3
1
26
24
29
41
47
3
1
27
23
28
40
46
3
1
28
23
27
64
69
3
1
29
24
26
65
68
3
1
30
22
25
66
67
3
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
6.866
9.737
14.6754
10.3358
12.8269
14.8369
14.0524
9.8076
7.7321
13.9238
11.3836
9.6455
16.7391
15.5552
13.3742
4
8.2952
16.1142
14.7666
6.9205
4
12.3004
9.0984
10.4571
11.9484
10.5013
8.2323
8.2321
11.3444
12.9643
10.8583
9.9644
11.7644
9.1144
9.1144
13.0641
9.9644
11.7644
10.8583
8.2323
12.2561
10.2807
9.0984
12.5006
10.1025
7.3223
9.7267
11.4408
13.2625
8.2164
8.2164
9.498
13.2584
7.3223
12.4339
7.3143
8.7113
10.5467
13.371
6.7355
7.3143
13.8517
8.4936
7.7321
10.3453
13.8974
13.9036
11.9948
9.2909
9.7612
6.2834
7.7161
6.5149
11.0222
6.3009
7.6906
12.2016
5.8208
8.7373
5.62
11.0343
5.541
11.6683
6.8241
5.7528
4.7642
5.6998
5.1147
4.0255
4.7366
6.366
10.1202
15.0351
15.6724
13.7589
11.3655
6.366
9.5118
16.023
12.3787
14.6992
16.328
5.5001
8.5203
16.3827
14.3509
16.2427
16.8653
4.5
7.912
15.7545
16.6943
15.4497
15.3074
15.486
7.6868
3
14.8578
16.2641
14.708
8.4805
7.0785
6.8931
2
3
3
14.4267
15.0468
10.6429
10.5393
5.9675
6.9649
15.7182
14.0822
13.7761
11.3054
11.1057
15.2972
6.5781
6.9766
10.0619
9.3257
16.6315
16.0113
16.563
15.8183
15.1704
14.5235
12.3402
12.0995
16.7902
16.9137
7.9702
8.7064
5.2881
5.3396
17.279
15.3175
15.643
14.3754
2.38
3.0001
3.62
3.62
3
2.38
15.8746
16.7465
15.0975
14.2256
14.3185
8.8576
8.9726
8.1033
7.5705
6.7013
6.5864
6.516
6.401
7.2703
2
1.38
2
14.4683
15.3402
16.6536
-3.0598
3.0496
-2.6533
-0.896
3.3564
-2.347
-1.0372
1.4128
-3.5599
-3.5143
3.6933
-2.2483
-0.359
3.0003
0.5709
-6.292
6.3543
-6.3856
-5.2975
5.3006
-4.5599
-1.5952
-1.1934
1.7505
-2.5644
2.7495
-0.6934
-1.6938
2.2118
-2.3848
0.8413
-0.6934
-0.7142
1.8481
-2.2349
-0.8869
0.3066
0.3274
-1.2281
0.3066
2.0911
-3.3743
0.8066
1.0726
-2.3421
-1.2002
3.4603
-3.483
-3.1728
-2.7627
2.3758
-4.0704
1.7882
0.8134
-3.8108
-2.2418
3.2805
-4.0324
3.675
0.0114
1.855
0.9254
-3.7728
-2.5599
2.2559
-2.0251
-2.5145
2.9018
-1.3133
-4.705
-2.2656
3.5877
-3.281
-4.8904
2.12
-4.8693
3.6374
-0.4647
-4.9304
-1.4761
3.5591
1.399
-3.2511
-4.2814
3.3637
-2.0232
-3.683
0.4631
-1.1905
-3.0385
-3.9258
3.9733
-3.5863
-1.8986
3.5309
-0.4425
-4.9259
4.7669
-3.7414
0.0466
3.4082
-1.2134
-5.426
4.6369
-4.6744
1.1295
2.3473
0.5808
-5.426
5.4306
-5.4525
1.5135
0.1293
1.7219
-7.1636
7.148
-6.292
-7.9416
-7.7918
-6.5354
7.7563
7.9416
6.5396
-6.2919
-7.292
-5.292
-3.7055
-4.2062
3.6398
4.4302
-3.4509
-4.0863
-2.5169
4.06
2.9112
-1.0596
0.1205
-1.405
-5.5085
-4.8182
5.0529
5.3583
-3.6222
-3.1215
-1.7872
-0.8604
3.8111
2.8136
-0.5722
0.6002
-5.1418
-4.3544
4.3509
4.0455
-6.0086
-4.8271
1.7196
-0.4764
1.2006
-7.5522
-7.292
-7.912
-7.292
-5.292
-4.672
-5.292
-8.2742
-8.1813
-6.053
-6.1459
-7.0178
7.2642
8.1335
8.2484
8.3188
8.4337
7.5645
7.0317
6.1624
6.0475
-5.6719
-6.2919
-6.9119
-8.424
-8.3311
-7.3094
3
3
3
3
3
3
3
3
3
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
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
8
8
8
22
23
24
25
26
27
28
29
30
31
31
32
32
33
33
34
34
35
35
36
36
37
38
39
40
40
41
41
42
42
46
46
47
47
48
48
49
49
50
50
51
51
52
52
53
53
54
54
55
56
57
58
59
60
61
62
63
70
70
71
71
72
72
73
74
75
76
76
77
77
78
78
79
80
81
82
83
84
85
85
86
86
87
87
106
106
107
107
108
108
36
35
34
48
47
46
64
65
66
37
38
37
39
38
39
43
51
45
50
44
49
43
44
45
43
54
44
53
45
52
56
60
57
59
55
58
55
62
56
63
57
61
58
63
59
62
60
61
70
71
72
76
77
78
75
74
73
74
79
73
80
75
81
84
83
82
79
84
81
83
80
82
87
86
85
88
89
90
88
89
88
90
89
90
113
114
112
114
112
113
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
4940
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
21
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
24
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000000000E44A09802320EC0000400880220D208000208002020000088010608880D27368C311A823820A5E0150AA807CAE8FC8FC0000208001000008000041000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C105H60O21/c1-94(2,3)124-31(106)13-10-16-118-88(109)103-91(112)121-22-19-115-28-25-29-27-30(26-28)117-21-24-123-93(114)105(90(111)120-18-12-15-33(108)126-96(7,8)9)99-78-60-51-42-36-38-34-37-35-39(36)45-50-41(35)46-52-43(37)49-40(34)47-53(44(38)51)62(78)68-55(47)64-58(49)76-61(52)67-56(46)65-59(50)77-63-54(45)48(42)57-66(60)81(99)72-75-86-73-70(83(68)101(86,99)105)79(64)97(76,103)100(103)82(67)71-74(85(73)100)87(75)102(84(72)69(57)63)98(77,80(65)71)104(102,92(113)122-23-20-116-29)89(110)119-17-11-14-32(107)125-95(4,5)6/h25-27H,10-24H2,1-9H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CZTSGHKVTAPVRZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
14.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1657.366064
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C105H60O21
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1657.5873
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C)OC(=O)CCCOC(=O)C12C(=O)OCCOC3=CC4=CC(=C3)OCCOC(=O)C5(C67C58C9=C3C5=C%10C%11=C%12C11C%10=C9C9=C%10C12C1=C2C%12=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%15C%12=C%11C%19=C5C5=C3C6=C3C(=C%185)C%17=C5C6=C%11C%12=C%15C(=C7C3=C5%12)C(=C89)C3=C%10C1=C1C(=C%132)C(=C%11C11C%153C1(C(=O)OCCO4)C(=O)OCCCC(=O)OC(C)(C)C)C%14=C%166)C(=O)OCCCC(=O)OC(C)(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C)OC(=O)CCCOC(=O)C12C(=O)OCCOC3=CC4=CC(=C3)OCCOC(=O)C5(C67C58C9=C3C5=C%10C%11=C%12C11C%10=C9C9=C%10C12C1=C2C%12=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%15C%12=C%11C%19=C5C5=C3C6=C3C(=C%185)C%17=C5C6=C%11C%12=C%15C(=C7C3=C5%12)C(=C89)C3=C%10C1=C1C(=C%132)C(=C%11C11C%153C1(C(=O)OCCO4)C(=O)OCCCC(=O)OC(C)(C)C)C%14=C%166)C(=O)OCCCC(=O)OC(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
264
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1656.362709
126
9
0
9
0
0
0
0
1
1