11126005
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8.5309
9.0555
4.6731
4.1358
7.0846
6.2025
7.0685
6.1865
6.2025
7.0685
5.2844
7.9345
5.2925
7.9345
8.4272
5.2925
6.6814
7.0846
8.3167
4.8797
4.7057
8.8285
4.271
8.8285
6.2953
6.9758
5.2844
8.4723
8.0726
5.6862
6.1865
7.6968
9.7345
3.7226
9.7345
3.5112
4.2535
10.2262
5.4323
7.7754
10.4707
3.5901
6.4638
7.651
5.8598
8.2508
3.2724
10.2705
9.6289
4.4851
6.7855
7.4681
11.0342
2.4886
3.7229
9.9186
11.8218
4.7943
7.8007
6.7046
2.8775
11.746
7.0996
7.7071
5.6608
8.7414
5.8337
8.3936
5.6502
6.5041
7.9055
6.1361
8.4806
6.6828
3.1851
3.7224
10.0086
9.484
10.2228
2.9784
8.3566
7.6077
10.8967
11.1996
2.3102
2
8.0854
5.1182
5.7423
5.5725
7.8161
8.4757
8.8559
9.0537
6.7488
6.1037
2.5654
3.098
4.0142
3.2343
10.628
10.0909
9.1964
9.975
8.9717
8.589
8.0939
7.3602
1.8719
1.3934
2.1281
2.7715
1.8959
1.8489
11.3324
11.8052
11.0667
10.4386
11.3145
11.3547
-0.9996
0.6511
2.8447
1.1981
2.1908
-0.3507
-0.8507
2.7186
0.6493
1.1493
2.1977
-0.3507
1.1561
0.6493
2.0932
-0.8576
3.6232
-1.8922
-0.0228
1.8662
0.354
1.184
2.4627
-0.8854
1.1442
0.6344
-1.8992
3.1234
-1.9994
3.9304
-2.42
3.803
0.6701
0.7158
-0.3715
1.7417
-1.9229
2.4338
0.4072
1.3737
1.4152
-1.1334
-3.4301
4.8177
4.9312
-3.0316
2.7612
-1.2525
3.271
-2.9384
5.3492
-3.7277
-0.5442
2.0561
3.7064
-2.2217
1.2681
-3.9387
5.4318
-4.4442
1.0389
0.2238
6.1574
-4.7704
-4.5266
5.0411
5.9662
-3.9251
-5.5655
-6.1574
0.7408
2.0663
1.4789
2.8257
1.5083
3.1549
0.3482
-1.3025
-0.6286
2.4867
2.4063
2.9673
-1.3674
-0.4144
3.2307
2.28
1.9107
-0.1273
2.5451
1.808
0.1273
0.4975
0.9854
1.7155
3.4421
3.0471
1.4874
0.8944
3.7019
3.5372
0.3738
0.9627
-1.8518
-1.681
2.3286
2.9811
3.352
3.5358
2.8866
2.1519
1.6734
3.645
3.6919
2.8164
-1.02
-0.2816
0.1912
-1.7852
-1.8255
-0.9496
5
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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
6000
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
00000371F07C3800000000000000000000000000000102040810244881020000000040000000001A00000000000E04A0800202080000040080022042000000000020000000080000000818040200210022100005C0000CA00380C0E00F80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C82H34O4/c1-75(2)13-83-77(84-14-75)11-17-9-7-5-6-8-10-18-12-78(85-15-76(3,4)16-86-78)82-70-58-50-40-30-24-19-20-22-25-29-23(20)31-27-21(19)26(30)33-37-35(27)47-43(31)49-39(29)45-41-34(25)38-36-28(22)32(24)44(50)48(36)60(70)62-52(38)54(41)64-66(72(62)82)73-74-65-63-53(42(33)46(40)56(58)68(63)80(18,74)82)51(37)61-59(47)69-57(49)55(45)67(64)79(17,73)81(69,77)71(61)65/h11-12H,5-10,13-16H2,1-4H3/t79-,80-,81+,82+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XKPMJGRWKDRZTP-ODJNQATGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
18
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1082.24571
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C82H34O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1083.14496
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(COC2(C=C3CCCCCCC4=CC5(C67C48C9=C4C%10=C%11C%12=C%13C%10=C%10C%14=C%15C22C%10=C4C8=C4C23C2=C3C4=C6C4=C6C3=C3C8=C6C6=C%10C4=C7C4=C9C%11=C7C4=C%10C4=C6C6=C8C8=C9C6=C6C4=C7C%12=C6C4=C9C(=C6C8=C3C2=C6%15)C%14=C4%13)OCC(CO5)(C)C)OC1)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(COC2(C=C3CCCCCCC4=CC5([C@@]67[C@@]48C9=C4C%10=C%11C%12=C%13C%10=C%10C%14=C%15[C@]22C%10=C4C8=C4[C@@]23C2=C3C4=C6C4=C6C3=C3C8=C6C6=C%10C4=C7C4=C9C%11=C7C4=C%10C4=C6C6=C8C8=C9C6=C6C4=C7C%12=C6C4=C9C(=C6C8=C3C2=C6%15)C%14=C4%13)OCC(CO5)(C)C)OC1)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
36.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1082.24571
86
4
4
0
0
0
0
0
1
1