16150658
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54
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112
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111
101
102
12
15
16
53
11
13
14
54
19
20
71
17
18
72
21
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32
36
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22
40
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24
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9
76
114
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113
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5
255
1
2
3
4
5
6
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150
7.6941
6.897
7.422
6.1955
14.5565
5.7512
14.0466
6.6677
7.4528
8.4713
9.427
6.5868
7.5755
12.2061
7.4688
8.3188
6.5868
5.6768
10.3187
2
9.3571
10.1628
8.4569
9.2127
6.4282
11.6128
6.5708
8.3188
3.3341
11.3941
5.6687
7.4528
4.1072
5.0496
5.09
5.6768
10.1188
9.1273
11.4185
8.3569
9.2127
7.316
10.6105
6.3247
2.6499
8.0811
4.6378
7.4688
3.4691
6.0705
4.1752
5.6687
7.6586
8.2484
10.6548
10.3028
7.5743
10.855
8.566
10.1188
5.1411
9.6163
4.3306
8.8115
6.5708
3.9744
7.0657
2.9729
3.8954
4.6553
10.1598
5.1754
5.0723
9.9369
8.9812
6.3928
10.6697
5.0384
6.9414
6.0058
10.4468
5.8869
11.6254
4.1558
6.0552
5.062
5.8531
11.1796
4.1219
12.3582
4.9705
12.1352
5.1121
4.147
4.9366
12.868
3.9152
4.595
3.3398
4.1935
13.8237
5.7852
3.7349
3.2506
3.3788
2.7102
2.7382
2.3125
2.181
2.3271
6.5998
15.5122
8.3313
7.7734
10.731
10.4964
5.0303
4.5576
6.4137
8.843
9.8542
6.434
11.7636
3.6297
5.8331
5.9281
5.342
5.1264
11.0414
6.3792
12.9507
3.5748
4.33
4.7049
12.3737
13.1507
5.0302
4.4646
3.9616
2.9433
3.5975
3.9082
2.1923
2.9898
15.6947
16.1047
15.3297
6.2718
7.1259
6.9278
-4.1641
0.9278
-5.6118
2.2231
-6.8931
-5.245
-5.2378
-3.7753
1.8796
-2.4242
-2.1298
2.3796
-3.3558
3.9984
0.838
2.3796
3.3796
1.8727
6.0643
2.2475
-1.1099
-0.4702
0.7309
1.8449
-2.8529
4.8611
0.3103
3.3796
-0.8129
5.8924
0.8311
3.8796
6.4366
6.8931
3.0843
3.8864
2.3587
-0.0739
2.1861
-1.3506
3.9142
-0.4259
5.1641
-1.6045
0.4046
6.5333
0.8074
4.9211
3.536
6.6607
2.6083
4.928
0.3688
-3.3991
1.4778
0.5085
-1.4097
4.1455
-0.6248
3.4004
-1.1587
5.4939
-0.1878
4.8234
5.4488
1.5968
6.3534
1.3777
4.472
5.193
-2.8103
1.8024
0.2812
-3.7852
-4.0795
-0.4812
-4.4656
-0.7183
-4.7349
1.2413
-5.4404
-1.2474
-4.1712
-1.1886
-5.0623
1.2822
-2.2468
-6.1209
-2.188
-4.8517
-2.7171
-5.8265
-5.1181
1.0471
-3.7165
-6.507
0.0771
-4.2653
0.5561
-4.8973
-6.2126
-4.2456
-3.7604
-0.6665
-4.419
-0.1482
-3.7246
-1.0051
-1.9407
-2.874
-5.7741
-6.5987
-4.245
-0.4735
-3.0514
-2.2896
2.4052
1.7502
-1.1009
-4.6839
-5.623
-0.9557
-3.5668
-0.8605
-5.6412
-4.4555
1.8354
0.6656
-6.7253
-2.5748
-4.6692
-2.4796
-3.5882
-4.2916
-6.8812
-7.0588
-3.8238
-0.2103
-5.4723
1.0328
-1.1803
-3.1651
0.1926
-4.9018
-7.1912
-6.4162
-6.0062
-6.3002
-6.1022
-5.248
8
8
8
8
8
8
8
8
8
8
8
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8
8
8
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8
8
8
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8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
8
8
8
8
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8
8
8
8
8
8
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8
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8
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8
8
8
8
8
8
8
8
8
6
6
8
8
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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
13
13
14
14
15
15
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19
19
20
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21
21
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50
50
51
51
52
52
53
54
55
57
58
61
62
65
66
69
77
77
78
78
81
82
83
84
87
88
89
90
93
93
94
94
97
98
99
100
103
104
105
106
21
25
22
26
23
27
24
28
32
36
31
35
30
34
29
33
22
40
39
24
38
37
29
44
30
43
31
42
32
41
45
46
47
48
34
49
50
36
51
52
55
60
56
59
55
58
56
57
60
64
59
63
58
62
57
61
61
68
62
67
63
66
64
65
68
69
67
70
66
69
65
70
114
113
56
59
60
63
64
67
68
70
81
83
82
84
88
87
90
89
91
92
91
92
98
100
97
99
104
103
106
105
107
108
107
108
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4390
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
00000371F07C3C00000000000000000000000000000183060C183060C1830000000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243280351082300024C00108A80788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C104H38O8/c1-109-41(105)21-33-13-17-35(18-14-33)37-25-39-103-97-85-69-51-53-67-49-47-61-45-46-62-48-50-64(46)80-79(63(45)49)95-83(67)87-71(53)57-55(69)73-59-60-74-56-58-72-54(52-66(48)82(86(70(52)56)98(103)90(74)89(73)97)94-78(62)77(61)93(81(85)65(47)51)101(94,103)27-37)68(50)84-88(72)100-92(76(58)60)91(75(57)59)99(87)104(100)40(26-38(28-102(95,104)96(80)84)36-19-15-34(16-20-36)22-42(106)110-2)112-44(108)24-32-11-7-30(8-12-32)4-3-29-5-9-31(10-6-29)23-43(107)111-39/h5-20,25-26,39-40H,21-24,27-28H2,1-2H3/t39-,40-,101?,102?,103?,104?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FCVLQBJVLMFCJE-TXSKVKOFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
21.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1415.260023
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C104H38O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1415.40972
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)CC1=CC=C(C=C1)C2=CC3C45C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%17=C7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4=C(C%10=C%121)C81C2(C7=C%164)CC(=CC1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O3)C=C1)C1=CC=C(C=C1)CC(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)CC1=CC=C(C=C1)C2=C[C@@H]3C45C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%17=C7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4=C(C%10=C%121)C81C2(C7=C%164)CC(=C[C@H]1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O3)C=C1)C1=CC=C(C=C1)CC(=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
1414.256668
112
2
2
0
0
0
0
0
1
3