16152729
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153
8
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1
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108
109
109
110
111
112
32
81
33
80
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
28
43
59
22
29
42
58
31
44
64
30
45
65
25
34
35
27
36
37
38
39
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41
38
46
39
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55
48
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56
52
53
60
61
63
62
60
61
62
63
56
71
57
70
72
73
79
115
78
114
66
67
69
68
77
118
119
76
116
117
67
71
70
69
73
72
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75
78
82
79
83
120
121
87
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129
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109
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111
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110
152
112
113
113
1
1
1
1
2
2
1
1
1
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2
2
1
1
1
1
1
1
1
1
1
1
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1
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1
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1
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1
2
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2
1
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1
1
1
1
1
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3
9
10
11
12
14
3
1
10
9
11
13
15
3
1
20
23
28
43
59
3
1
21
22
29
42
58
3
1
22
21
31
44
64
3
1
23
20
30
45
65
3
1
58
6
21
79
115
1
1
59
5
78
20
114
2
1
1
5
255
1
2
3
4
5
6
7
8
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111
112
113
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136
137
138
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142
143
144
145
146
147
148
149
150
151
152
153
8.1502
11.135
8.3082
9.5075
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
7.719
13.7185
13.3666
6.9592
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
11.1448
13.6742
6.1548
9.1088
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
11.635
8.6502
3.9357
15.7443
8.6176
15.9618
7.8842
12.635
3.6696
15.3994
3.234
16.7297
16.2829
9.3829
2.7017
16.0398
2.2662
17.3701
17.0251
2
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
4.7677
5.3802
13.5042
14.2513
5.938
16.0806
9.1682
9.0205
11.7427
11.0524
12.635
13.255
12.635
8.2827
7.4092
7.4856
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
12.3382
14.8771
12.2387
16.5731
-0.9052
-2.8109
-2.7109
-3.4033
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
2.0427
-1.6725
-2.6418
1.3217
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
3.383
2.0138
-3.1158
-4.9467
-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
-1.9448
-0.0392
3.3402
-4.0635
5.2667
0.0738
0.6036
-1.9448
4.3041
-5.0021
2.6277
-3.8929
0.9991
5.878
4.5556
-5.7702
2.8792
-4.661
-5.5996
3.8431
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
1.471
0.9445
-3.7781
-4.0592
4.7955
-2.1754
-0.3799
0.4582
-1.3343
-1.7328
-2.5648
-1.9448
-1.3248
1.0786
1.0022
0.1287
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
5.4319
3.6366
7.1955
4.1308
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
82
82
83
83
88
89
90
91
94
95
96
97
100
100
101
101
102
103
104
105
106
107
108
109
11
11
16
24
17
25
18
26
19
27
18
28
19
29
30
31
43
42
64
65
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
60
61
63
62
60
61
62
63
56
71
57
70
72
73
115
114
66
67
69
68
67
71
70
69
73
72
74
75
75
74
75
88
90
89
91
94
95
96
97
99
98
99
98
102
104
103
105
106
107
108
109
111
110
111
110
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4720
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
8
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/C105H40O8/c1-3-110-97(108)105(98(109)111-4-2)103-93-77-61-51-49-53-43-44-54(49)66-70-62(51)78(77)94-82-84-92-76-64-52-50-59-47-48-58-46-45-55(43)67-71(57(45)47)89-73(59)75-63(52)79(80(64)96(84)104(94,103)105)95(103)83-81(93)87-69(61)65(53)85(67)99(87)29-37(35-11-7-5-8-12-35)27-39(101(89,99)91(75)83)112-41(106)25-33-21-17-31(18-22-33)15-16-32-19-23-34(24-20-32)26-42(107)113-40-28-38(36-13-9-6-10-14-36)30-100(88(70)82)86(66)68(56(44)46)72(58)90(102(40,92)100)74(76)60(48)50/h5-14,17-24,27-28,39-40H,3-4,25-26,29-30H2,1-2H3/t39-,40+,99?,100?,101?,102?,103?,104?
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
IIZUGYYKMNYFNX-TYWMBWJASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
20.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1429.275673
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C105H40O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1429.4363
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=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)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=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)OCC
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
1428.272318
113
8
2
6
0
0
0
0
1
3