446484
1
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122
8
6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
1
1
1
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1
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1
1
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1
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1
1
1
1
1
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1
1
1
1
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1
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1
1
1
1
1
1
1
2
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2
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41
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41
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42
42
32
42
4
6
17
43
5
9
18
44
7
45
46
7
47
48
8
49
50
51
52
11
53
54
12
55
56
11
14
21
57
58
59
13
60
61
15
62
63
19
64
65
16
66
67
20
24
68
69
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71
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74
22
75
76
23
77
78
79
80
81
25
82
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26
84
85
86
87
88
27
28
89
29
90
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96
97
30
31
35
98
99
100
101
33
39
40
34
102
103
36
104
105
38
106
107
37
108
109
38
41
110
111
112
113
114
115
116
117
118
119
120
121
122
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
1
1
1
1
1
1
1
1
1
1
1
1
1
2
4
6
17
43
3
1
3
5
9
18
44
1
1
10
11
14
21
57
3
1
16
15
20
24
68
3
1
29
26
31
30
98
35
2
1
37
36
41
38
110
35
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
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27
28
29
30
31
32
33
34
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36
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40
41
42
43
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103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
2.866
21.9186
18.4545
21.0526
19.3205
22.7846
20.1865
23.6506
17.5885
25.3827
24.5167
16.7224
15.8564
26.2487
14.9904
14.1244
21.9186
18.4545
27.1147
13.2583
25.3827
27.9808
12.3923
14.1244
28.8468
11.5263
29.7128
28.8468
10.6603
9.7942
10.6603
3.732
4.5981
5.4641
8.9282
6.3301
7.1962
8.0622
3.232
4.232
7.1962
2
22.6547
18.9914
20.654
21.4511
18.922
19.719
22.3861
23.1831
20.5851
19.788
24.0492
23.2521
17.1899
17.987
26.1188
24.1181
24.9152
17.121
16.3239
15.4579
16.2549
25.8502
26.6472
15.3889
14.5919
13.3882
22.5386
21.9186
21.2986
19.0745
18.4545
17.8345
27.5133
26.7162
13.6569
12.8598
26.0027
25.3827
24.7627
27.5822
28.3793
11.9938
12.7908
13.5044
14.1244
14.7444
29.3837
11.9248
11.1278
29.4028
30.2497
30.0228
29.4668
28.8468
28.2268
9.7942
10.0403
10.6603
11.2803
4.9966
4.1996
5.0656
5.8626
8.5297
9.3267
6.7287
5.9316
8.0622
3.769
2.922
2.6951
3.6951
4.542
4.769
6.5762
7.1962
7.8162
2.31
1.4631
1.69
-0.75
0.25
0.25
-0.25
-0.25
-0.25
0.25
0.25
-0.25
0.25
-0.25
0.25
-0.25
-0.25
0.25
-0.25
1.25
1.25
0.25
0.25
1.25
-0.25
-0.25
-1.25
0.25
0.25
-0.25
1.25
-0.25
0.25
-1.25
-0.25
0.25
-0.25
-0.25
0.25
-0.25
0.25
0.616
-1.116
-1.25
-0.25
0.675
0.56
-0.7249
-0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
0.7249
0.7249
-0.7249
-0.7249
0.675
-0.7249
-0.7249
0.7249
0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
-0.675
1.25
1.87
1.25
1.25
1.87
1.25
0.7249
0.7249
0.7249
0.7249
1.25
1.87
1.25
-0.7249
-0.7249
-0.7249
-0.7249
-1.25
-1.87
-1.25
0.56
0.7249
0.7249
-0.7869
-0.56
0.2869
1.25
1.87
1.25
0.87
-1.25
-1.87
-1.25
0.7249
0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
0.87
0.926
1.153
0.306
-1.426
-1.653
-0.806
-1.25
-1.87
-1.25
0.2869
0.06
-0.7869
3
5
3
3
2
3
10
16
43
18
57
68
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
668
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
1
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
28
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C2000000000000000000000000000000000000000000000000000000000000000001A00000000000D4480800202000000040080022042000000000020000000080000000800000200010000000004800008000380C0C00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6E,9E,19R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,9-diene
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6E,9E,19R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,9-diene
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6E,9E,19R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,9-diene
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6E,9E,19R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,9-diene
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(6E,9E,19R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,9-diene
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C41H80O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h30-31,34-38H,12-29,32-33H2,1-11H3/b39-30+,40-31+/t35-,36?,37?,38?/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UNLPJCAISKGKGJ-RUBKJQOXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
17.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
588.620917
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C41H80O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
589.0733
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(=CCC=C(C)CCCC(C)(C)OC)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@H](CCCCC(C)CCC/C(=C/C/C=C(\C)/CCCC(C)(C)OC)/C)CCCC(C)CCCC(C)CCCC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
9.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
588.620917
42
4
1
3
2
2
0
0
1
1