11146
1
2
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133
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142
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144
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146
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153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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6
6
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6
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6
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6
6
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
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
2
3
3
4
5
6
7
7
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7
8
8
8
9
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9
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14
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27
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42
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49
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50
50
50
51
51
51
52
52
52
53
53
53
54
54
54
55
55
55
57
57
57
58
58
58
59
59
59
62
62
63
63
55
56
60
62
61
63
56
60
61
8
13
64
65
14
66
67
11
15
70
71
12
16
68
69
17
72
73
18
74
75
19
76
77
20
78
79
21
80
81
22
82
83
23
86
87
24
84
85
25
88
89
26
90
91
27
92
93
28
94
95
29
96
97
30
98
99
31
100
101
32
102
103
33
106
107
34
104
105
35
108
109
36
110
111
37
112
113
38
114
115
39
118
119
40
116
117
41
122
123
42
120
121
43
124
125
44
126
127
45
130
131
46
128
129
47
132
133
48
134
135
49
136
137
50
138
139
53
140
143
54
141
142
51
144
145
52
146
147
56
148
149
57
150
151
58
153
154
59
152
155
60
156
159
61
157
158
62
63
160
161
162
163
164
165
169
166
167
168
170
171
172
173
1
1
1
1
1
1
2
2
2
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
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
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
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
20.1865
17.5885
18.4545
21.0526
16.7224
19.3205
27.9808
28.8468
9.7942
14.9904
8.9282
14.1244
27.1147
29.7128
10.6603
14.9904
8.0622
14.1244
26.2487
30.5788
11.5263
15.8564
7.1962
13.2583
25.3827
31.4449
12.3923
15.8564
6.3301
13.2583
24.5167
32.3109
13.2583
16.7224
5.4641
12.3923
23.6506
33.1769
14.1244
16.7224
4.5981
12.3923
22.7846
34.0429
14.9904
17.5885
3.732
11.5263
21.9186
34.909
2.866
11.5263
15.8564
17.5885
19.3205
21.0526
35.775
2
10.6603
16.7224
18.4545
18.4545
19.3205
27.5822
28.3793
29.2453
28.4483
15.2024
15.601
10.1928
9.3957
8.5297
9.3267
13.9123
13.5138
27.5133
26.7162
29.3143
30.1113
10.2617
11.0588
14.7783
14.3798
14.3364
14.7349
8.4607
7.6636
25.8502
26.6472
30.9774
30.1803
11.9248
11.1278
16.0685
16.467
6.7976
7.5947
13.0463
12.6477
25.7812
24.9842
31.0463
31.8434
15.6444
15.2458
11.9938
12.7908
6.7287
5.9316
13.4704
13.8689
24.1181
24.9152
32.7094
31.9124
16.9345
17.333
13.6569
12.8598
12.1803
11.7817
5.0656
5.8626
24.0492
23.2521
32.7784
33.5754
16.5104
16.1119
13.7258
14.5229
4.9966
4.1996
12.6044
13.0029
22.3861
23.1831
34.4415
33.6444
15.3889
17.8005
18.199
14.5919
3.3335
4.1306
11.3142
10.9157
22.3171
21.5201
34.5104
35.3075
11.7383
3.2646
2.4675
12.1369
15.4579
17.3764
16.9779
16.2549
19.8574
36.085
36.3119
35.465
1.69
1.4631
10.3503
10.1233
10.9703
2.31
18.853
18.056
19.5326
19.9311
7.25
6.75
5.25
5.75
8.25
3.75
6.75
7.25
7.25
-1.75
6.75
-2.25
7.25
6.75
6.75
-0.75
7.25
-3.25
6.75
7.25
7.25
-0.25
6.75
-3.75
7.25
6.75
6.75
0.75
7.25
-4.75
6.75
7.25
7.25
1.25
6.75
-5.25
7.25
6.75
6.75
2.25
7.25
-6.25
6.75
7.25
7.25
2.75
6.75
-6.75
7.25
6.75
7.25
-7.75
6.75
3.75
6.75
6.75
7.25
6.75
-8.25
7.25
4.25
7.25
5.75
6.275
6.275
7.725
7.725
-2.3326
-1.6423
7.725
7.725
6.275
6.275
-1.6674
-2.3577
7.725
7.725
6.275
6.275
6.275
6.275
-0.1674
-0.8577
-3.8326
-3.1423
7.725
7.725
6.275
6.275
7.725
7.725
7.725
7.725
-0.8326
-0.1423
6.275
6.275
-3.1674
-3.8577
7.725
7.725
6.275
6.275
1.3326
0.6423
6.275
6.275
7.725
7.725
-5.3326
-4.6423
6.275
6.275
7.725
7.725
0.6674
1.3577
7.725
7.725
-4.6674
-5.3577
6.275
6.275
7.725
7.725
6.275
6.275
2.8326
2.1423
6.275
6.275
7.725
7.725
-6.8326
-6.1423
6.275
6.275
7.725
7.725
7.725
2.1674
2.8577
7.725
6.275
6.275
-6.1674
-6.8577
7.725
7.725
6.275
6.275
-8.3326
7.725
7.725
-7.6423
6.275
4.3326
3.6423
6.275
6.44
6.7131
7.56
7.7869
7.2869
6.44
-7.7131
-8.56
-8.7869
6.2131
7.725
7.725
5.1674
5.8577
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
886
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
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
56
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000000000814A0800202080000040008000090080000000000000000000100000001001200000002000005000002000188C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-di(octadecanoyloxy)propyl octadecanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
octadecanoic acid 2,3-bis(1-oxooctadecoxy)propyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-di(octadecanoyloxy)propyl octadecanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-di(octadecanoyloxy)propyl octadecanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
stearic acid 2,3-distearoyloxypropyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DCXXMTOCNZCJGO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
25.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
890.830241
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C57H110O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
891.4797
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
78.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
890.830241
63
0
0
0
0
0
0
0
1
1