22833298
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1
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2
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1
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16
1
25
13
82
2
1
18
2
26
14
85
2
1
19
3
27
15
86
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48
25
145
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1
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26
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1
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1
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255
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3.732
19.3205
22.7846
10.6603
12.3923
13.2583
11.5263
11.5263
14.1244
2.866
20.1865
24.5167
4.5981
18.4545
23.6506
4.5981
3.732
18.4545
22.7846
19.3205
24.5167
3.732
19.3205
25.3827
5.4641
17.5885
21.9186
8.0622
8.9282
2.866
20.1865
26.2487
14.9904
18.4545
8.0622
14.1244
17.5885
8.9282
14.9904
19.3205
14.1244
16.7224
7.1962
15.8564
20.1865
9.7942
2.866
6.3301
13.2583
20.1865
15.8564
27.1147
16.7224
21.9186
7.1962
15.8564
21.0526
9.7942
13.2583
14.9904
11.5263
2
21.0526
27.9808
10.6603
11.5263
12.3923
12.3923
14.1244
2.866
20.1865
23.6506
2
21.0526
23.6506
4.8101
5.2087
18.2424
17.8439
23.2521
24.0492
4.5981
3.52
3.1215
18.4545
22.2477
19.5326
19.9311
24.9152
24.1181
3.9441
4.3426
19.1085
18.7099
24.9842
25.7812
5.8626
5.0656
17.1899
17.987
21.7065
21.308
7.8501
7.4516
9.1403
9.5388
2.654
2.2554
20.3986
20.7971
26.6472
25.8502
15.2024
15.601
18.853
18.056
8.2742
8.6728
13.9123
13.5138
17.1899
17.987
8.7162
8.3176
14.7783
14.3798
18.922
19.719
14.3364
14.7349
17.121
16.3239
6.9841
6.5856
16.0685
16.467
20.5851
19.788
10.0063
10.4048
3.0781
3.4766
13.0463
12.6477
6.3301
15.4579
16.2549
19.9745
19.576
26.7162
27.5133
16.7224
22.4555
7.7331
15.3195
21.0526
9.5822
9.1836
13.4704
13.8689
15.3889
14.5919
10.9893
1.69
1.4631
2.31
21.3626
21.5895
20.7426
28.2908
28.5177
27.6708
11.3142
10.9157
11.9938
12.7908
2.31
1.4631
1.69
20.7426
21.5895
21.3626
24.2706
23.6506
23.0306
-8
8
2
-1
1
-0.5
-2.5
2.5
-2
-9.5
9.5
2
-9.5
9.5
0.5
-8.5
-10
8.5
1
10
1
-11
11
0.5
-8
8
0.5
-5.5
-5
-11.5
11.5
1
5.5
-0.5
-6.5
5
-1
-4
6.5
-1
4
-0.5
-7
7
-0.5
-3.5
-12.5
-8.5
3.5
12.5
-1
0.5
8.5
-0.5
-8
8
-1
-2.5
2.5
-0.5
-0.5
-13
13
1
-2
0.5
-1
2
-1
-8.5
8.5
2.5
-8
8
3.5
-10.0826
-9.3923
10.0826
9.3923
0.0251
0.0251
-7.88
-9.4174
-10.1077
7.88
1.31
9.4174
10.1077
1.475
1.475
-11.5826
-10.8923
11.5826
10.8923
0.0251
0.0251
-7.525
-7.525
7.525
7.525
1.0826
0.3923
-4.9174
-5.6077
-5.5826
-4.8923
-10.9174
-11.6077
10.9174
11.6077
1.475
1.475
4.9174
5.6077
-0.0251
-0.0251
-7.0826
-6.3923
5.5826
4.8923
-1.475
-1.475
-3.4174
-4.1077
7.0826
6.3923
-1.475
-1.475
3.4174
4.1077
-0.0251
-0.0251
-6.4174
-7.1077
6.4174
7.1077
-0.0251
-0.0251
-4.0826
-3.3923
-13.0826
-12.3923
4.0826
3.3923
-9.12
-1.475
-1.475
13.0826
12.3923
0.0251
0.0251
9.12
-0.81
-8.31
8.31
-1.62
-1.9174
-2.6077
1.9174
2.6077
-0.0251
-0.0251
-0.19
-12.4631
-13.31
-13.5369
12.4631
13.31
13.5369
0.4631
1.31
1.5369
1.0826
0.3923
-1.475
-1.475
-7.4631
-7.69
-8.5369
7.4631
7.69
8.5369
3.5
4.12
3.5
5
5
6
16
18
19
1
2
3
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1430
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
12
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
59
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000000000814A08002020800000400880020D2080000000020000008080100000801001200010002000005C0000A000388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-bis[[(Z,12R)-12-acetoxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetoxyoctadec-9-enoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z,12R)-12-acetyloxy-9-octadecenoic acid 2,3-bis[(Z,12R)-12-acetyloxy-1-oxooctadec-9-enoxy]propyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z,12R)-12-acetoxyoctadec-9-enoic acid 2,3-bis[[(Z,12R)-12-acetoxyoctadec-9-enoyl]oxy]propyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RIXCYAQOGLLEIU-UINBUCCLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
19.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1058.799729
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C63H110O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1059.5403
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C)OC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C)OC(=O)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
158
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1058.799729
75
3
3
0
3
3
0
0
1
1