5281230
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1
9
5
41
2
1
9
2
53
11
57
12
2
1
12
11
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14
61
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2
1
15
14
62
16
63
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1
17
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67
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1
20
19
68
25
77
32
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1
23
21
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28
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31
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1
31
28
85
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32
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1
5
255
1
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3
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3
3.866
3
3.866
4.732
2
2.5
4.732
3.866
5.5981
4.732
4.732
3.866
5.5981
5.5981
6.4641
6.4641
5.5981
7.3301
7.3301
12.5263
13.3923
12.5263
13.3923
8.1962
14.2583
13.3923
11.6603
14.2583
15.1244
11.6603
8.1962
10.7942
9.0622
10.7942
9.9282
9.0622
11.6603
9.9282
9.9282
4.403
2.3894
2.788
3.4675
4.2646
2
1.38
2
3.0369
2.19
1.9631
5.269
3.3291
5.9081
6.135
5.2881
5.269
4.176
3.3291
3.556
6.135
5.0611
7.001
5.9081
5.0611
5.2881
7.8671
6.7932
12.3142
11.9157
13.6044
14.0029
12.8554
13.0823
13.9292
13.7023
8.7331
11.1233
14.8783
14.2583
13.6383
14.8144
15.6613
15.4344
12.1972
7.6592
10.2573
9.3913
8.5252
11.3503
12.1972
11.9703
10.4651
9.6182
10.4651
10.2382
-9
-8.5
-10
-10.5
-9
-9
-8.134
-10
-7.5
-8.5
-7
-6
-5.5
-5.5
-4.5
-4
-3
-2.5
-2.5
-1.5
7.5
8
6.5
9
-1
9.5
6
6
10.5
9
5
0
4.5
0.5
3.5
3
1.5
3
2
0
-8.19
-9.8923
-10.5826
-10.9749
-10.9749
-8.38
-9
-9.62
-7.824
-7.597
-8.444
-10.31
-7.19
-9.0369
-8.19
-7.9631
-7.31
-4.9631
-5.19
-6.0369
-5.81
-4.19
-4.31
-1.9631
-2.19
-3.0369
-2.81
-1.19
8.0826
7.3923
7.4174
8.1077
9.31
5.4631
5.69
6.5369
-1.31
6.31
10.5
11.12
10.5
8.4631
8.69
9.5369
4.69
0.31
4.81
3.31
1.81
2.4631
2.69
3.5369
1.69
-0.5369
-0.31
0.5369
5
2
9
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1160
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C0000000000000000000000000000000000000000200000000000000000000000001800000000000F008000000200000000008002204200000000002000000808000000080800020001000000000080000880030080000F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WGIYGODPCLMGQH-GOXCNPTKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
14.6
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=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)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
1
1
0
10
10
0
0
1
1