16150054
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9
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1
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22
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9.8717
5.9986
11.4344
7.8335
4.8788
11.0292
7.5347
10.3106
7.0729
8.8328
9.7389
6.2068
9.7311
6.2066
7.9389
8.077
7.0889
9.7389
6.2068
7.9389
5.2968
10.2749
8.8328
7.0729
8.9466
6.1909
9.9229
5.2888
10.4751
5.2968
4.71
11.0386
10.0319
5.8729
10.492
7.1916
7.0889
8.4316
6.4681
7.4725
4.2579
10.8246
5.2888
10.2306
4.4894
8.4962
11.8185
3.7953
9.2364
6.1909
11.7176
3.5945
11.2329
4.2754
7.7012
6.6858
11.8262
3.5156
5.6651
4.7986
11.2816
2.7387
11.0142
5.6906
10.4728
2.7112
3.0892
12.2605
3.6743
9.9388
4.6696
12.7279
3.7273
2
9.286
6.5561
7.4904
11.6159
7.4218
8.4043
12.5583
8.2286
8.914
6.881
8.3934
7.3701
5.9536
6.9696
9.3428
8.8891
11.5131
10.9959
7.0914
6.9538
12.7657
13.1426
12.3509
8.704
8.6266
7.7532
6.2613
9.534
7.0486
8.6959
-2.2449
-2.1763
-0.6544
0.3166
-1.093
-1.2019
-1.3895
-1.9724
0.2228
0.1881
0.702
0.7228
-0.3401
-0.2777
0.7228
-0.9259
-0.8187
1.7436
1.7228
1.7228
0.2159
-0.179
2.2574
2.2228
-1.48
-1.3465
-1.1482
-0.8257
2.4887
2.2296
1.4275
0.5293
-1.2755
-1.2018
-0.989
-0.4502
3.2643
3.1667
-2.3566
-2.6542
-0.8494
-1.6158
3.2712
3.5073
-1.8649
-2.5554
-0.1214
0.9515
3.8371
3.792
-1.1321
-0.0599
3.2044
3.5362
4.8765
4.6967
2.3416
2.8152
-3.4531
-2.8652
-2.0526
-0.607
4.2357
5.0039
-2.6719
-1.6223
1.8793
-1.8082
-2.2668
4.4075
5.2363
-0.6164
4.7799
0.2257
-3.0338
-2.9855
1.2559
0.3289
-3.4502
-3.4676
0.6635
2.1377
-4.3551
-4.3191
-5.2363
-5.2182
-3.1316
-2.5235
-3.6512
-2.5575
0.9404
0.3339
1.7304
0.9453
0.0792
0.8709
1.2478
1.7397
2.6131
2.5357
-4.301
-4.3589
-5.7483
-5.7775
3
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86
86
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5790
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3C00000000000000000000001830000183040810306081020408000000014000001A00000000000E00A09802320880000400880220D2080002000020000008880100088808263688311882300025E00108A807C8C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C78H18O8/c1-3-83-69(79)77-71(81)85-9-11-7-5-6-8-12(11)10-86-72(82)78(70(80)84-4-2)74-63-52-42-32-22-16-13-14-19-25-21-15(13)17-18(16)24-30-29-23(17)33-31(21)41-35(25)45-37-27(19)28-20(14)26(22)36(42)46-38(28)48-47(37)57-55(45)62-51(41)53-43(33)39(29)49-50-40(30)44(34(24)32)54(52)65(74)60(50)61-59(49)64(53)73(62,77)75(77)66(57)67(58(48)56(46)63)76(74,78)68(61)75/h5-8H,3-4,9-10H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
DCKLHQATNSRXSD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
13.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1082.100168
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C78H18O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1082.97272
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C12C(=O)OCC3=CC=CC=C3COC(=O)C4(C56C47C8=C9C3=C4C%10=C%11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C3=C3C9=C5C5=C9C6=C6C%16=C%17C9=C9C%18=C%17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C4=C8C1(C2%13%17)C7=C%166)C1=C%15C2=C%12C%10=C4C3=C5C9=C4C2=C1%18)C(=O)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C12C(=O)OCC3=CC=CC=C3COC(=O)C4(C56C47C8=C9C3=C4C%10=C%11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C3=C3C9=C5C5=C9C6=C6C%16=C%17C9=C9C%18=C%17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C4=C8C1(C2%13%17)C7=C%166)C1=C%15C2=C%12C%10=C4C3=C5C9=C4C2=C1%18)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1082.100168
86
6
0
6
0
0
0
0
1
1