573
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96
6
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6
1
1
1
1
1
1
1
1
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1
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1
1
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40
3
7
13
14
4
8
15
16
5
41
42
6
43
44
9
45
46
10
47
48
11
17
12
18
11
49
50
12
51
52
19
20
53
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64
21
65
22
66
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74
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28
75
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29
81
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82
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86
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87
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91
92
39
93
40
94
40
95
96
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
17
7
65
21
23
73
3
1
18
8
66
22
24
74
3
1
23
21
25
27
29
81
3
1
24
22
26
28
30
82
3
1
29
27
83
31
33
85
3
1
30
28
84
32
34
86
3
1
33
31
35
37
39
93
3
1
34
32
36
38
40
94
3
1
39
37
95
40
38
96
3
1
1
5
255
1
2
3
4
5
6
7
8
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10
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96
21.0526
2.866
21.9186
2
21.9186
2
20.1865
3.732
21.0526
2.866
20.1865
3.732
21.5526
20.5526
2.366
3.366
19.3205
4.5981
19.3205
4.5981
18.4545
5.4641
17.5885
6.3301
17.5885
6.3301
16.7224
7.1962
15.8564
8.0622
14.9904
8.9282
14.1244
9.7942
14.1244
9.7942
13.2583
10.6603
12.3923
11.5263
22.5292
22.1306
1.3894
1.788
22.1306
22.5292
1.788
1.3894
20.654
21.4511
3.2646
2.4675
22.0895
21.8626
21.0156
21.0895
20.2426
20.0156
1.8291
2.056
2.903
2.8291
3.676
3.903
19.3205
4.5981
19.0105
18.7836
19.6305
4.9081
5.135
4.2881
18.4545
5.4641
18.2085
17.5885
16.9685
5.7101
6.3301
6.9501
16.7224
7.1962
15.8564
8.0622
14.9904
8.9282
14.7444
14.1244
9.1742
13.5044
9.7942
10.4142
13.2583
10.6603
12.3923
11.5263
0.25
-0.25
-0.25
0.25
-1.25
1.25
-0.25
0.25
-1.75
1.75
-1.25
1.25
1.116
1.116
-1.116
-1.116
0.25
-0.25
-1.75
1.75
-0.25
0.25
0.25
-0.25
1.25
-1.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-0.25
1.25
-1.25
-0.25
0.25
0.25
-0.25
-0.3577
0.3326
0.3577
-0.3326
-1.8326
-1.1423
1.8326
1.1423
-2.225
-2.225
2.225
2.225
0.806
1.653
1.426
1.426
1.653
0.806
-0.806
-1.653
-1.426
-1.426
-1.653
-0.806
0.87
-0.87
-1.2131
-2.06
-2.2869
1.2131
2.06
2.2869
-0.87
0.87
1.25
1.87
1.25
-1.25
-1.87
-1.25
-0.87
0.87
0.87
-0.87
-0.87
0.87
1.25
1.87
-1.25
1.25
-1.87
-1.25
-0.87
0.87
0.87
-0.87
1
1
1
1
1
1
1
1
1
17
18
23
24
29
30
33
34
39
21
22
27
28
31
32
37
38
40
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
0
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C0000000000000000000000000000000000000000204000000000000000000000001800000000000E008000000200000000008002204200000000002000000808000000080800020001000000000080000880030080C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OENHQHLEOONYIE-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
13.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
536.438202
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C40H56
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
536.87264
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
536.438202
40
0
0
0
9
0
9
0
1
1