16155069
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4.795
10.2467
8.5774
7.2187
6.3526
8.6215
6.3524
9.4647
8.9786
7.2347
8.0847
6.3526
8.0847
7.2187
7.2347
5.4426
10.3764
7.847
9.8847
6.3367
8.9786
5.4426
10.6209
6.8316
6.9433
10.449
8.2228
4.8558
9.8847
5.4346
6.3367
5.4346
9.8192
7.8011
5.7925
9.4095
11.1844
5.8364
10.4207
4.4212
8.401
3.9411
6.6139
4.4037
11.972
6.9356
10.0687
3.6613
11.8961
6.01
7.6182
3.7403
4.6352
8.8983
7.9498
7.8572
3.235
7.8134
11.2256
8.5438
3.8731
6.8548
2.8845
3.6818
2.7984
2.1458
5.8109
2.8569
2
2.2777
8.8419
11.6865
9.8857
11.7676
10.4854
10.8001
11.113
11.4578
6.3351
7.3833
11.0131
10.1215
6.0639
8.8563
7.2916
8.0629
11.8447
10.7281
8.4789
8.8662
12.2747
11.088
9.9939
11.2044
10.6349
12.0062
-0.9333
3.7597
1.753
-1.1909
-0.6909
2.752
-1.6913
2.2143
0.8438
1.8506
-0.6909
0.3091
0.3091
0.8091
-2.2324
-1.1977
2.0936
3.4628
0.3299
2.3784
-1.2256
0.816
1.0751
3.283
-2.5659
1.8335
-2.3395
0.0139
-0.7117
1.8576
-2.7602
-2.2393
2.9829
4.4775
-0.8628
3.2128
-0.8844
3.5902
-1.5926
2.1225
-3.3718
-0.4622
-3.7703
-2.263
0.9279
5.009
-2.5619
1.4015
-0.1164
4.591
-4.0678
-1.4736
-3.2785
4.7373
5.1106
-5.1106
0.4656
-3.1633
1.1187
-4.2652
3.3662
-4.7844
-2.0206
-3.6286
-4.1687
-1.188
-4.8668
-3.036
-3.168
-2.198
-3.4006
0.1692
-3.2447
-0.8831
-2.4358
-2.7175
-1.6483
-1.8921
-2.6864
-2.1291
2.0909
1.3071
-0.3053
3.4927
-3.4981
-2.5957
1.1517
0.7488
-3.9032
-2.781
-0.0268
0.0071
-2.0579
-3.1875
-1.2535
-2.1814
3
3
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4510
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3000000000000000000000001830000183060C103060C1830608000000015400001A00000000000E00A098023000C00000008802285280000200002000000888010000880820328011108020002080000888070888C08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C76H18O2/c77-11-71-9-1-3-13-5-7-14(8-6-13)4-2-10-72(12-78)74-65-51-43-32-24-17-15-16-18-23(17)36(43)44-33-25(18)22-27-20(16)29-28-19(15)26-21(24)30-37-45-34(26)39(28)49-50-40(29)35(27)46-38-31(22)42(33)54-58-48(38)60-56(46)64(50)73(71)63(49)55(45)59-47(37)57(53(65)41(30)32)67(74)61-62(70(60)76(71,73)69(59)61)68(58)75(72,74)66(54)52(44)51/h5-8,11-12H,1-4,9-10H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BQSVNSNRYJSOTA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
14
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
962.13068
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C76H18O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
962.95492
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=O)C=O)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=O)C=O)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
34.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
962.13068
78
3
0
3
0
0
0
0
1
1