167928
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90
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102
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112
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118
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123
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120
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87
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8
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113
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255
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123
9.1533
9.2667
3.7436
3.1304
2.8718
5.4718
5.4641
3.7282
4.5923
7.1923
7.1846
5.4487
2.8564
8.4007
9.2667
7.4907
10.1327
10.1327
7.4827
6.5472
8.4007
9.2667
5.6076
6.5639
9.5533
11.0267
11.0267
9.2828
5.616
7.7579
8.3847
11.9328
4.6203
7.1559
6.5647
11.9328
7.4133
4.6116
5.5903
3.6203
12.9327
12.4294
4.1303
3.7398
4.6038
4.6
2.868
3.732
2
5.4602
6.3243
6.3205
4.5884
5.4525
3.7205
10.1327
7.4859
8.1886
7.7901
8.7298
4.8764
6.9721
6.1739
9.5219
8.9506
10.6221
11.4203
11.4203
10.6221
9.8233
5.4114
5.0043
8.2328
7.3594
7.283
8.3871
7.7402
6.9484
6.5717
6.7827
7.1738
12.5436
12.1418
7.1033
7.9502
7.7233
4.0764
5.193
5.9913
8.7298
3.0353
3.7209
12.9304
13.5527
12.9351
11.8913
12.7373
12.9675
4.6708
3.8265
3.5898
2.5104
4.2779
4.6062
4.5976
2.3322
4.2678
6.0075
1.6921
1.4619
2.3079
3.1901
4.9245
6.3267
6.3181
4.0527
4.9144
7.728
3.3201
4.1172
7.1822
4.9105
2.3183
4.2221
6.6185
0.3861
2.8962
-1.1106
-0.6206
-2.6206
-3.6139
-4.1172
-3.6272
-5.6272
-6.6205
-5.1105
4.1185
3.6185
3.6116
4.1185
5.1185
2.57
2.0203
5.1185
5.6185
2.5628
4.1757
4.9149
3.5838
5.6531
2.577
3.6478
4.8845
2.0492
4.0976
2.0129
4.5539
0.8903
5.1393
1.5203
0.8827
0.3177
2.0244
4.0938
3.2297
2.8846
-0.6139
-1.1172
-2.1172
-2.1106
-2.6139
-2.6072
-3.6206
-4.1239
-5.1239
-5.1172
-5.6206
-5.6139
3.2685
1.72
5.7011
5.0108
5.9285
2.9963
4.6424
4.6577
5.5341
5.0601
3.114
3.1048
6.1322
6.1229
2.2732
4.233
3.5464
5.283
5.3595
4.486
1.4292
4.7615
5.1382
4.3464
0.3099
1.0058
5.0332
5.723
0.9834
1.2103
2.0572
1.1958
-0.1583
-0.1552
6.9285
1.8191
1.4126
3.4738
4.0914
4.7138
2.9218
2.6916
3.5376
3.1884
3.4251
2.5808
2.9034
-0.306
-0.4972
-2.7372
-1.7985
-2.926
-0.9327
-2.0691
-2.9152
-3.1454
-3.9218
-3.3085
-3.5039
-5.7439
-4.8052
-5.9285
-3.9393
-6.0873
-6.0904
-6.2472
-6.9285
-5.4185
5
6
6
6
6
5
6
6
5
6
6
5
6
5
5
5
5
6
5
5
6
14
15
16
17
18
19
20
22
23
33
38
44
45
46
47
48
50
51
52
53
54
30
28
34
56
27
57
37
2
61
43
3
3
6
7
49
8
7
10
11
55
12
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1490
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
00000371F07C3C000000000000000000000000000001200000003468C1820480000048C00000001A00000800000F54B080030208000006008000204200000000002000000808000000081114020021002250000580000F2003C0E0FC0F8000000000000000C200060000300000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KYWSCMDFVARMPN-MSSMMRRTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
780.465992
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C42H68O13
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
780.98152
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
208
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
780.465992
55
21
21
0
0
0
0
0
1
1