5284616
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38
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85
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33
28
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28
110
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49
131
52
65
56
27
35
41
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114
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52
118
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120
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144
1
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15
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66
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16
73
2
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2
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18
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3
25
22
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42
84
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14
32
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86
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4
26
5
40
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31
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87
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34
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108
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9
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255
1
2
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4
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6
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144
6.7839
8.5159
9.0811
13.5434
11.6916
10.2055
6.2526
13.0194
11.6377
10.8113
2.31
4.941
3.1511
11.8113
8.5159
7.6499
9.3819
8.5158
7.6499
9.382
8.5159
7.8732
8.2151
6.8883
7.3491
13.5512
10.9453
12.6774
13.5434
14.4329
14.4289
10.9453
10.0793
6.3831
12.6774
11.8113
12.6774
6.7839
12.6774
12.6774
11.8113
14.188
5.5171
11.8113
5.2583
5.0171
10.9453
4.0171
3.31
10.9453
10.0793
4.0171
10.698
3.6344
4.8831
4.0171
9.2133
5.7492
6.6152
4.8831
8.3472
6.6152
7.4812
7.4812
5.7343
9.0528
7.4378
7.0393
9.9925
9.5939
9.1098
8.8566
7.6499
9.594
9.9925
7.979
7.6611
8.8663
6.7806
6.2777
6.9959
7.7875
7.0391
13.1481
9.0529
10.2092
13.9641
15.0433
14.6442
14.6357
15.0402
10.7333
10.3347
12.8894
13.2879
12.2099
11.4128
13.2879
12.8894
12.2788
13.0759
6.1639
6.7839
7.4039
14.666
14.5829
13.71
6.009
12.3192
11.2144
5.8572
5.0978
4.6594
5.3271
10.3253
10.9453
11.5653
3.0727
10.0793
4.1381
10.91
10.1154
10.4859
4.2072
3.3972
3.0616
4.3462
9.2133
6.1477
5.3506
2
6.6152
4.2631
4.8831
5.5031
8.3472
6.0782
7.7912
8.0181
7.1712
7.4812
5.3569
6.2262
6.1118
-2.6784
-3.6783
2.5274
-1.0117
-0.3436
0.9963
1.2771
1.428
-1.0269
0.9884
1.1954
0.871
-1.0117
1.9883
-0.6783
-1.1783
-1.1783
0.3217
-2.1784
-2.1783
-2.6783
1.0877
2.0274
0.914
2.5274
0.0064
2.4883
-0.5117
-2.0117
-0.4981
-1.514
3.4883
1.9883
2.2686
2.4883
3.9883
3.4883
-3.6784
-2.5117
0.4883
0.9883
0.7774
2.7686
-2.0117
3.7345
1.9026
-2.5117
1.9026
1.1954
-3.5117
-2.0117
0.4883
-0.6848
2.8264
-1.0117
-0.5117
-2.5117
-0.5117
-1.0117
-2.0117
-2.0117
-2.0117
-0.5117
-2.5117
0.2623
-0.3683
-0.5957
-1.286
-1.286
-0.5957
0.1439
0.8397
-2.7984
-2.7609
-2.0706
-2.9883
0.5051
1.4811
1.5246
0.8064
0.3034
2.9658
3.0643
0.4775
-3.9883
2.9133
-2.7502
-0.6066
0.0847
-2.0984
-1.4102
4.0709
3.3807
1.9057
2.596
4.4633
4.4633
3.3807
4.0709
-2.9866
-2.9866
-3.6784
-4.2984
-3.6784
0.3825
1.2554
1.1722
3.146
-1.656
0.0521
3.895
4.3334
3.574
1.3656
-3.5117
-4.1317
-3.5117
0.6226
-1.3917
1.0964
-0.1022
-0.4728
-1.2674
3.0637
3.3992
2.5892
-1.3217
-3.1317
-0.0367
-0.0367
1.7324
-0.3917
-2.0117
-2.6317
-2.0117
-1.3917
-2.3217
-1.0486
-0.2017
0.0253
-3.1317
-0.2296
-0.1152
0.7541
6
6
5
5
5
6
5
6
6
5
5
6
5
5
6
15
19
21
22
23
26
27
28
29
43
44
49
52
55
59
18
1
2
24
78
42
86
5
87
45
9
11
12
60
63
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1760
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07E3C000000000000000000000000000000000000003C4880000000000000000000001E00000800000D3CE180060208030006008802A1D21802000000200000080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000008000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QFJCIRLUMZQUOT-HPLJOQBZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
913.555142
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C51H79NO13
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
914.17186
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
195
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
913.555142
65
15
15
0
4
4
0
0
1
15