5281915
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90
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33
100
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30
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34
120
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255
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2
3.732
2
5.4641
12.3923
10.6603
14.1244
8.9282
10.6603
12.3923
8.9282
14.1244
11.5263
9.7942
7.1962
15.8564
13.2583
7.1962
8.0622
15.8564
14.9904
11.5263
13.2583
9.7942
6.3301
14.9904
8.0622
5.4641
5.4641
17.5885
16.7224
16.7224
6.3301
17.5885
4.5981
10.6603
8.9282
12.3923
7.1962
14.1244
3.732
18.4545
5.4641
4.5981
18.4545
19.3205
3.732
15.8564
3.732
19.3205
4.5981
2.866
17.5885
4.5981
2.866
3.732
20.1865
5.4641
20.1865
21.0526
19.3205
2
4.5981
12.6044
13.0029
10.8723
11.2708
14.3364
14.7349
9.1403
9.5388
10.4482
10.0497
12.1803
11.7817
8.7162
8.3176
13.9123
13.5138
7.4082
7.8067
16.0685
16.467
6.9841
6.5856
15.6444
15.2458
12.0632
13.7953
10.3312
15.5273
8.5991
5.252
4.8535
5.6762
6.0747
17.8005
18.199
17.2594
6.8671
17.3764
16.9779
10.9703
10.1233
10.3503
9.2382
8.3913
8.6182
12.7023
11.8554
12.0823
7.5062
6.6592
6.8862
14.4344
13.5874
13.8144
3.52
3.1215
18.9914
5.7741
4.9272
5.1541
5.135
19.5326
19.9311
16.1664
15.3195
15.5464
4.042
3.1951
3.422
19.1085
18.7099
17.8985
17.0515
17.2785
20.7235
5.7741
6.001
5.1541
21.3626
21.5895
19.6305
18.7836
20.7426
19.0105
1.38
2
2.62
4.2881
5.135
4.9081
-15.25
-16.25
-13.25
-15.25
1.75
-1.25
4.75
-4.25
-0.25
2.75
-3.25
5.75
1.25
-1.75
-7.25
7.75
4.25
-6.25
-4.75
8.75
7.25
0.25
3.25
-2.75
-7.75
6.25
-5.75
-9.25
-10.25
10.75
10.25
9.25
-8.75
11.75
-10.75
1.75
-1.25
4.75
-4.25
7.75
-12.25
12.25
-7.25
-11.75
13.25
13.75
-13.25
10.75
-10.25
14.75
-13.75
-13.75
13.75
-14.75
-14.75
-15.25
15.25
-13.25
16.25
16.75
16.75
-16.25
-16.75
1.1674
1.8577
-1.8326
-1.1423
4.1674
4.8577
-4.8326
-4.1423
0.3326
-0.3577
3.3326
2.6423
-2.6674
-3.3577
6.3326
5.6423
-7.8326
-7.1423
7.1674
7.8577
-5.6674
-6.3577
9.3326
8.6423
-0.06
2.94
-3.06
5.94
-6.06
-8.6674
-9.3577
-10.8326
-10.1423
10.1674
10.8577
8.94
-9.06
12.3326
11.6423
2.2869
2.06
1.2131
-0.7131
-0.94
-1.7869
5.2869
5.06
4.2131
-3.7131
-3.94
-4.7869
8.2869
8.06
7.2131
-11.6674
-12.3577
11.94
-6.7131
-6.94
-7.7869
-12.06
13.1674
13.8577
11.2869
11.06
10.2131
-9.7131
-9.94
-10.7869
15.3326
14.6423
14.2869
14.06
13.2131
14.94
-13.7869
-12.94
-12.7131
16.2131
17.06
17.2869
17.06
17.2869
16.2131
-16.25
-16.87
-16.25
-17.2869
-17.06
-16.2131
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1840
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
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3800000000000000000000000000000000000000200000000000000000000000001A00000000000C048080020200000004008802A052000200080020200000080140004800001200010400000004C0000801028000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-p-benzoquinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ACTIUHUUMQJHFO-UPTCCGCDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
19.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
862.683911
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C59H90O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
863.3435
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
862.683911
63
0
0
0
9
9
0
0
1
57