16150994
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3.6619
10.0083
7.2377
13.5842
12.3192
5.7273
11.5187
4.9268
11.5157
15.1358
5.7304
2.1103
9.487
7.727
10.3931
6.861
10.3853
6.8608
8.5931
8.5931
10.3931
6.861
9.0858
7.7431
7.727
9.487
11.1293
5.951
8.0922
8.7311
10.9291
6.1697
6.8451
9.8906
5.4927
11.6927
5.943
10.8848
9.6008
7.3
5.1782
10.5253
6.7208
12.0679
10.5771
6.3798
9.4576
7.1223
11.8871
4.9108
8.46
8.1266
4.5754
12.4045
11.4787
5.4636
11.6684
5.0814
12.4804
4.327
9.1504
7.4789
4.6352
12.3718
11.1529
5.4078
13.3854
3.4167
6.2574
10.263
4.252
12.4484
13.4709
3.3044
11.127
5.563
4.2655
2.9917
14.7009
8.332
8.9141
2.5452
15.2461
9.8351
7.411
2
14.3871
13.1151
4.131
2.859
1.9264
3.0811
9.5036
8.5307
7.7424
8.7154
15.3197
14.165
15.8023
14.6315
9.3648
10.0015
7.8813
7.2446
1.4438
2.6146
14.5842
13.8964
13.0709
12.8081
4.1752
4.438
2.6619
3.3496
-0.7008
4.8151
-4.8151
0.7008
2.4041
-3.3252
3.3252
-2.4041
-6.984
-3.8376
6.984
3.8376
1.0034
-1.0312
0.4896
-0.5312
1.5317
-1.5317
0.4688
-0.5312
-0.552
0.4688
1.9127
-2.0727
0.9688
-1.0659
1.2348
-1.0381
1.8931
-2.1799
-1.433
1.1682
-2.6005
2.5831
0.4394
-0.7247
-2.0797
2.2533
-2.734
2.476
-1.4362
3.2111
-3.2111
1.4362
-2.4022
2.129
3.4914
-3.6106
1.9504
-1.9326
3.623
-3.9082
-0.0562
0.0433
-2.8698
2.5218
2.9817
-2.9671
1.0876
-1.0688
-3.8094
3.6348
1.9673
-2.3861
3.8393
-3.9564
1.5979
-1.5504
-4.5593
4.2967
0.9969
-1.2297
2.6333
-2.5742
-3.9259
3.6436
-3.2701
-0.58
-0.5613
-6.0968
6.0968
0.5613
-2.1559
-6.8588
6.8588
2.1559
-5.3474
-6.4529
6.4529
5.3474
0.6001
0.8731
6.2887
5.6095
-6.2887
-5.6095
-0.6001
-0.8731
-2.4298
-2.2375
-7.2628
-6.2616
7.2628
6.2616
2.4298
2.2375
-5.9352
-4.9683
-7.0713
-5.9142
7.0713
5.9142
5.9352
4.9683
3
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
12
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3C00000000000000000000001830000102040810204081020408000000000000001A00000000000E00A08002000800000400880200D0080000000020000000080100000809001608000002000005A0000A800388C8E08F80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C78H24O12/c79-69-77-71(81)89-11-7-85-3-4-86-8-12-90-72(82)78(70(80)88-10-6-84-2-1-83-5-9-87-69)74-62-50-42-34-26-18-13-14-16-19-23-17(14)25-21-15(13)20-24(18)36(42)44-38-27(20)31-29(21)39-33(25)41-35(23)43-37-28(19)32-30(22(16)26)40(34)54(62)56-46(32)47(37)57-60(66(56)74)67-68-59-58(64(52(44)50)76(68,74)78)48(38)45(31)55-53(39)61-49(41)51(43)63(57)75(67,77)73(61,77)65(55)59/h1-12H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
VPNOKKGMRGHJKD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
12.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1152.126776
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C78H24O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1153.01796
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C4(C(=O)OCCO1)C56C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C5=C9C1=C6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C4(C(=O)OCCO1)C56C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C5=C9C1=C6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
142
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1152.126776
90
4
0
4
0
0
0
0
1
1