11340053
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3.5052
3.4892
4.0399
2.6392
4.3713
3.451
4.5682
4.3872
3.5707
5.1546
3.7418
2.1045
2.3883
2.6392
5.7696
5.2813
4.3713
3.6225
2
5.1441
5.8832
3.7926
5.2893
2.5737
6.4099
2.7512
5.1642
5.1322
3.5052
4.5988
2.8098
6.047
2.1416
6.1247
4.4691
4.0694
4.1032
4.7992
3.1032
5.7561
3.5031
1.5128
1.8132
2.1023
6.361
5.8993
4.3272
3.1776
1.4395
5.7376
6.3798
4.1128
5.6448
2.2004
7.027
3.2081
5.0541
5.6939
3.4273
4.3989
5.1561
2.33
3.0629
6.6624
5.8
1.714
1.6308
6.7423
6.193
5.042
4.1404
0.7772
-0.2643
-0.1167
1.2772
1.2772
-1.7172
-1.2522
-0.7921
-0.8561
-0.7725
0.8441
0.3833
-0.4891
2.2772
0.8474
0.7704
2.2772
-2.6991
-1.1656
-2.0657
-0.6111
-1.5896
-0.2712
-0.6895
1.6263
1.0192
2.9
1.7597
2.7772
-2.9
-1.7433
0.364
0.219
2.5934
2.509
-1.6718
-1.6622
-1.2554
-1.2634
-0.9229
1.4162
0.5684
-0.7205
2.5872
0.6611
0.8191
2.8956
-3.1308
-1.4307
-2.2451
-0.9822
-2.1205
-0.7792
-1.1845
1.5658
1.4384
3.5102
2.0221
3.3923
-3.4869
-3.1717
-2.136
-2.3093
0.4392
0.9327
0.6679
-0.1324
2.648
3.2096
2.7461
1.9833
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C00000000000000000000000000000000000000003060C1830000000000000000001800000000000F008000000000000000000000000000000000000000000000000000000000020000000000000000000000010080C00F80000000000000008000040000200000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H36/c1-7-19-9-2-13-25-14-4-11-21-8(1)22-12-5-16-26-15-3-10-20(7)32(22,26)35(31(19,21)25)33(23(9)10)27(13)17-6-18(29(15)33)30(16)34(35,24(11)12)28(14)17/h7-30H,1-6H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SOKLLQYXYQUOMG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
456.281701
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H36
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
456.66034
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2C3C4CC5C6C37C8C1C9C1CC3C%10C99C2C2C4C4%11C79C79C1C8CC6C7C(C54)CC(C93)C%11C%10C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2C3C4CC5C6C37C8C1C9C1CC3C%10C99C2C2C4C4%11C79C79C1C8CC6C7C(C54)CC(C93)C%11C%10C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
456.281701
35
0
0
0
0
0
0
0
1
1