16154584
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8
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1
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106
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107
108
109
110
32
83
33
82
32
33
59
84
58
85
84
85
10
11
12
14
11
13
15
32
33
16
24
17
25
18
26
19
27
18
28
19
29
30
31
23
29
42
58
22
28
43
59
30
45
65
31
44
64
25
34
35
27
36
37
38
39
40
41
38
46
39
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41
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51
50
49
55
48
54
50
57
51
56
52
53
61
60
62
63
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61
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63
56
71
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73
79
113
78
112
67
66
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114
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76
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67
71
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86
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91
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126
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95
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133
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97
135
96
134
97
137
96
136
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139
100
102
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140
105
141
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142
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143
109
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108
147
110
111
111
1
1
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2
2
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2
1
1
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1
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1
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1
3
9
10
11
12
14
3
1
10
9
11
13
15
3
1
20
23
29
42
58
3
1
21
22
28
43
59
3
1
22
21
30
45
65
3
1
23
20
31
44
64
3
1
58
6
20
79
113
1
1
59
5
78
21
112
2
1
1
5
255
1
2
3
4
5
6
7
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114
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142
143
144
145
146
147
8.1502
9.6502
8.3082
11.0162
8.0003
15.4507
7.9133
16.8659
9.6505
10.5165
9.6502
9.6505
11.3825
8.7405
10.5326
8.7405
12.2765
8.1537
11.5206
13.7185
7.719
6.9592
13.3666
10.5165
11.3825
8.7324
9.6345
8.7324
13.1825
7.239
11.6988
8.6502
10.1502
10.5326
12.2765
7.7015
9.9118
9.6345
13.1825
7.0381
10.9161
14.4822
9.1342
11.1551
6.5328
11.8752
7.9331
10.1294
13.9187
10.1526
6.1823
12.68
8.2423
8.1133
12.4982
7.1709
11.8416
14.7732
7.5594
13.6742
11.1448
9.1088
6.1548
14.0448
5.3806
14.4578
14.6765
9.0982
7.1179
15.2698
13.3824
5.4436
9.9521
11.2202
13.0166
4.9036
15.1039
6.0622
15.4705
3.9357
15.7443
8.5002
8.9163
8.6176
15.9618
3.6696
15.3994
3.234
16.7297
16.2829
9.3829
16.0398
2.7017
17.3701
2.2662
2
17.0251
16.3994
10.2609
15.7969
11.2159
16.3058
11.2112
15.4908
12.217
16.0065
12.1902
13.1528
15.5151
14.0547
14.8544
7.2488
15.6077
13.5042
14.2513
4.7677
5.3802
16.0806
5.938
8.5002
7.8802
8.5002
9.3148
9.3912
8.5177
4.1046
14.7885
3.3991
16.9435
9.3785
9.7156
16.7211
15.6788
2.5367
15.8259
1.8311
17.981
1.3999
17.4222
15.2464
11.1305
16.9131
11.1267
14.8771
12.3382
16.5731
12.2387
-0.9052
-3.5033
-2.7109
-3.1372
4.5063
-0.7617
5.9766
-0.3535
-0.7708
-1.2708
-1.7712
0.2292
-0.7708
-1.2776
-2.3123
0.7361
-1.3054
-0.066
-2.4194
-1.6725
2.0427
1.3217
-2.6418
0.7292
0.2292
-2.3192
-2.84
1.7777
-0.7916
-0.5421
-3.4516
-1.7712
-2.6372
1.7707
0.7639
-2.3429
-3.8502
2.2985
0.2501
-1.5535
-4.1477
-0.9643
3.5104
-5.1905
0.3857
1.6731
-3.3584
3.2031
0.9952
-4.8643
-2.1005
2.3436
-4.3588
3.7428
-3.4763
3.2863
-4.3451
-1.4689
3.6318
2.0138
3.383
-4.9467
-3.1158
-3.4746
1.5645
2.7421
1.7108
-5.9856
-3.7604
0.848
2.914
-1.2679
-6.5774
-6.1503
-4.9718
3.0887
-3.2955
4.1881
-2.2859
3.3402
-4.0635
-3.5033
-0.2624
5.2667
0.0738
4.3041
-5.0021
2.6277
-3.8929
0.9991
5.878
-5.7702
4.5556
-4.661
2.8792
3.8431
-5.5996
1.9716
6.312
2.7715
6.0106
2.9465
6.5488
3.7251
6.0399
3.879
6.5774
6.3966
4.7263
6.0147
5.4493
4.423
-1.3078
-3.7781
-4.0592
1.471
0.9445
-2.1754
4.7955
-2.8833
-3.5033
-4.1233
-0.7373
0.1361
0.2126
4.7458
-5.1079
2.0301
-3.311
6.498
5.3548
0.5604
1.1384
5.1532
-6.3521
2.4374
-4.5552
3.999
-6.0758
2.4863
5.3965
3.0716
7.163
3.6366
5.4319
4.1308
7.1955
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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
5
5
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
9
10
12
12
13
13
14
14
15
15
16
16
17
17
18
19
20
21
22
23
24
24
25
26
26
27
28
29
30
31
34
34
35
35
36
36
37
37
38
39
40
41
42
42
43
43
44
44
45
45
46
47
48
49
50
51
52
52
53
53
54
54
55
55
56
57
58
59
60
61
62
63
66
66
67
68
68
69
70
71
72
73
74
80
80
81
81
86
87
88
89
92
93
94
95
98
98
99
99
100
101
102
103
104
105
106
107
11
11
16
24
17
25
18
26
19
27
18
28
19
29
30
31
42
43
65
64
25
34
35
27
36
37
38
39
40
41
38
46
39
46
40
47
41
47
48
49
51
50
49
55
48
54
50
57
51
56
52
53
61
60
62
63
60
61
62
63
56
71
57
70
72
73
113
112
67
66
68
69
67
71
70
69
73
72
74
75
75
74
75
86
88
87
89
93
92
95
94
97
96
97
96
100
102
101
103
104
105
106
107
109
108
109
108
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4680
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3C00000000000000000000001800000183060C183060C183060C000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243688351082300025E00108A80788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C103H36O8/c1-108-95(106)103(96(107)109-2)101-91-75-59-49-47-51-41-42-52(47)64-68-60(49)76(75)92-80-82-90-74-62-50-48-57-45-46-56-44-43-53(41)65-69(55(43)45)87-71(57)73-61(50)77(78(62)94(82)102(92,101)103)93(101)81-79(91)85-67(59)63(51)83(65)97(85)27-35(33-9-5-3-6-10-33)25-37(99(87,97)89(73)81)110-39(104)23-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)24-40(105)111-38-26-36(34-11-7-4-8-12-34)28-98(86(68)80)84(64)66(54(42)44)70(56)88(100(38,90)98)72(74)58(46)48/h3-12,15-22,25-26,37-38H,23-24,27-28H2,1-2H3/t37-,38+,97?,98?,99?,100?,101?,102?
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WAUCIKACZPAEBJ-IVJHPRMASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
19.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1401.244373
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C103H36O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1401.38314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%15C(=C%101)C1=C9C9%10C8=C5C5=C8C99C(C=C(C%10)C%10=CC=CC=C%10)OC(=O)CC%10=CC=C(C=C%10)C#CC%10=CC=C(CC(=O)OC%16C=C(CC%17%18C%12=C%13C%12=C%13C%16%17C%16=C(C2=C2C%17=C%16C%13=C%13C%16=C%17C(=C8C8=C%16C(=C%15C1=C98)C%13=C%14%12)C2=C45)C(=C%18%11)C3=C76)C1=CC=CC=C1)C=C%10)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%15C(=C%101)C1=C9C9%10C8=C5C5=C8C99[C@H](C=C(C%10)C%10=CC=CC=C%10)OC(=O)CC%10=CC=C(C=C%10)C#CC%10=CC=C(CC(=O)O[C@@H]%16C=C(CC%17%18C%12=C%13C%12=C%13C%16%17C%16=C(C2=C2C%17=C%16C%13=C%13C%16=C%17C(=C8C8=C%16C(=C%15C1=C98)C%13=C%14%12)C2=C45)C(=C%18%11)C3=C76)C1=CC=CC=C1)C=C%10)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1400.241018
111
8
2
6
0
0
0
0
1
3