44306093
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114
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5
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82
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109
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36
23
88
40
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113
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255
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126
9.0264
7.7993
6.3096
9.0264
8.9368
9.714
11.4013
7.8346
12.4905
6.3544
10.7924
5.6049
11.6245
8.1604
9.9042
8.1486
9.0264
9.8924
7.2944
7.2944
6.5872
10.2534
8.3556
10.7585
9.1216
7.4159
8.948
8.0083
7.2422
10.7585
5.5872
11.6245
7.9368
10.7585
12.4905
8.5292
7.4368
11.6245
12.4905
7.7632
6.9699
6.5708
9.8924
5.0872
8.4363
5.6049
5.9675
6.7298
4.3801
6.8235
4.1213
5.3461
4.8708
3.673
9.5404
2.7071
2
8.1653
10.5137
7.5391
8.6273
9.4255
7.1867
7.6044
7.8932
6.2428
9.6725
10.47
10.8344
7.8806
9.4316
9.7042
6.7959
7.3082
9.5306
8.4832
6.9322
6.6596
10.0223
5.0046
5.6949
8.3354
10.5464
10.1479
9.0264
12.7026
13.1011
9.1118
7.9287
12.023
11.226
13.1011
12.7026
6.3971
7.2072
7.5427
7.0708
7.9583
8.8312
8.9143
5.5508
4.9872
6.5501
5.7555
5.3849
6.2913
6.2914
7.1682
4.5406
7.0356
6.2409
6.6114
3.5844
7.252
5.4761
4.7366
4.2655
4.1809
3.411
10.151
9.4327
8.9298
5.7631
2.5466
2.1605
1.4011
-2.7349
-4.1877
-2.5613
-1.7349
-0.5017
4.3811
-3.5009
5.0652
-2.7349
0.1086
-1.6709
-3.0584
-1.2349
-2.2349
-3.2507
-3.2507
-3.762
-2.2349
-2.7349
-3.7349
-4.442
-4.1877
2.1107
-2.7349
2.7535
2.4528
3.7383
4.0803
3.4376
-0.7349
-4.442
-2.2349
-0.5017
0.2651
-0.7349
1.1259
-1.3677
0.7651
0.2651
0.4831
-5.3659
-0.8677
-1.2349
-3.576
-4.9587
-1.1265
-1.6216
-2.0749
-2.3513
0.8252
-3.3172
-2.0924
-2.5997
-1.6442
5.3659
-1.903
-1.1959
-1.3849
-3.1372
-3.1371
-4.2364
-4.2364
-2.1244
-4.2719
-3.5745
-4.9576
-4.4043
-4.7687
-3.9712
1.7122
2.2166
2.9656
2.4528
1.8422
3.5263
4.4789
3.9745
3.2255
-0.3099
-4.6541
-5.0526
-0.0267
0.8477
0.1574
-1.1149
-1.3175
-0.6273
0.9139
-1.7451
1.24
1.24
0.1574
0.8477
-5.6032
-5.9387
-5.1287
-0.5011
-5.3536
-5.4367
-4.5638
-0.5089
-1.0725
-1.4095
-1.039
-1.8336
-1.6365
-2.5133
-2.5132
-1.7524
1.4078
1.0372
0.2425
-3.6272
5.2772
-2.4655
-1.9944
-2.7339
-1.2885
-1.0822
5.4736
5.9765
5.2582
0.295
-2.5018
-0.597
-1.3563
6
6
6
6
6
5
3
6
5
5
5
6
5
3
14
15
16
18
19
21
23
27
28
30
33
37
42
49
58
22
2
4
3
41
36
6
8
79
40
48
10
54
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1480
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
12
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07E3C000000000000000000000000000000000000003C4880000000000000000000001E00000800000D3CE180060208030006008802A1D21802000000200000080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000008000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31?,32-,33+,34+,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QJJXYPPXXYFBGM-STMGOOOQSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
803.481977
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C44H69NO12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
804.01816
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@@H](CC(=O)C(/C=C(/C1)\C)CC=C)O)C)/C(=C/C4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
178
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
803.481977
57
14
12
2
2
2
0
0
1
5