16149827
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107
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3
6
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31
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32
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255
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107
11.65
5.8626
8.8115
7.4528
6.5868
8.3502
9.2127
7.4688
8.3188
6.5868
8.3188
7.4528
7.4688
5.6768
10.6105
8.0811
10.1188
6.5708
9.2127
5.6768
10.855
7.0657
8.4569
5.09
10.1188
5.6687
6.5708
5.6687
11.6128
11.6561
9.8105
7.6586
5.1754
8.888
11.4185
6.0705
10.6548
4.6553
9.1273
4.1752
7.316
4.6378
12.2061
10.5833
10.3028
3.8954
12.1302
9.3888
8.566
3.9744
4.3306
8.834
3.4691
12.9434
13.095
9.8219
4.1072
8.0996
2.9729
5.518
7.8687
2
6.9404
2.6499
6.8417
2.9707
10.3483
6.3928
5.0723
9.887
11.8485
6.4172
3.6848
10.5259
12.7535
5.048
3.6725
12.0502
10.5841
6.7219
9.5571
7.6248
8.5703
9.676
10.3832
7.9223
8.2532
5.0303
4.5576
9.0225
8.3153
12.0773
6.9577
3.1514
10.1856
3.1344
12.3657
10.4083
11.0362
6.465
7.2286
9.3606
10.0237
7.3878
8.1188
8.3534
9.0508
3.2298
-3.8687
2.5346
-0.4093
0.0907
3.4219
1.6254
2.6322
0.0907
1.0908
1.0908
1.5908
-1.4508
-0.4161
2.8753
4.2445
1.1116
3.16
-0.4439
1.5976
1.8567
4.0646
-1.5579
0.7955
0.0699
2.6392
-1.9785
-1.4577
2.5723
4.8694
2.4905
-1.92
-0.4864
4.265
-0.1027
4.3719
-0.811
2.9042
-2.3627
0.3195
-2.7147
-1.4814
1.7096
5.3261
-1.7803
2.1832
0.6652
4.5435
-2.9136
-0.692
-2.4766
-3.8136
1.2472
2.4548
3.4921
-3.526
4.1478
-4.0892
-0.9111
-2.9122
-5.6412
-0.0413
-3.7946
-1.8842
-5.0009
-3.5222
3.3336
-2.77
-2.0076
4.2209
3.0612
-4.3581
-2.7805
5.6053
4.2884
-5.1628
-4.3686
5.6412
2.1333
-2.6038
1.0003
-1.3696
-0.1678
1.8852
2.2529
-2.4812
-1.7443
0.1164
-0.5386
4.8702
4.5026
2.485
-4.6618
-2.4643
6.1236
-4.6766
6.1749
2.7279
1.709
-2.0395
-2.9611
1.5884
0.592
-0.7967
-1.7444
0.413
-0.5596
3
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11
17
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12
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30
21
25
22
26
23
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26
35
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38
28
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30
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37
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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
4780
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3000000000000000000000000000000183060C103060C1830000000000C15400001A00000000000E04A098023006C00004008002204200000208002020000888000608880C262284311A823820A4C01108A80780E0F80FE000030000100000C000060000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C81H24O2/c1-2-8-82-20-7-5-17-13-79-72-58-50-39-31-24-22-23-25-30(24)43(50)51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52-41(33)46(35)56-57-47(36)42(34)53-45-38(29)49(40)61-65-55(45)67-63(53)71(57)78-12-16-4-6-21(83-9-3-1)11-19(16)15-81(78)76-66(62(52)70(56)78)54(44)64(60(72)48(37)39)74(79)68(76)69(77(67)81)75(65)80(79,14-18(17)10-20)73(61)59(51)58/h4-7,10-11H,1-3,8-9,12-15H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SOIOKOKHHJMFTN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
16.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1028.17763
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C81H24O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1029.05606
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15%19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C51)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15%19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C51)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
18.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1028.17763
83
4
0
4
0
0
0
0
1
1