173849
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8
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1
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1
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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
1
1
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1
1
1
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1
1
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1
1
1
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1
1
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1
1
1
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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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10
74
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75
12
76
13
77
74
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77
10
11
12
13
88
89
86
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91
92
93
18
22
94
95
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23
96
97
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24
98
99
21
25
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26
102
103
27
104
105
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106
107
29
108
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30
110
111
31
112
113
32
114
115
33
116
117
38
124
125
39
122
123
40
118
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41
120
121
34
132
133
35
130
131
36
128
129
37
126
127
42
136
137
43
134
135
44
138
139
45
140
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46
142
143
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144
145
48
146
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152
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154
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158
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55
160
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162
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170
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172
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60
168
169
61
166
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180
181
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64
174
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176
177
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184
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186
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188
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69
182
183
70
196
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194
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72
190
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192
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74
204
205
75
198
199
76
200
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77
202
203
80
81
209
78
79
208
84
85
207
82
83
206
219
220
221
216
217
218
213
214
215
210
211
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231
232
233
228
229
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226
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223
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1
1
1
1
1
1
1
1
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
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1
1
1
1
1
1
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1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
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
1
1
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1
1
1
1
1
1
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1
1
1
1
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1
1
1
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1
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1
1
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1
1
1
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1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
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84
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86
87
88
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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
174
175
176
177
178
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180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
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206
207
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212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
20.1865
16.7224
18.4545
18.4545
21.0526
15.8564
16.9545
19.9545
18.4545
19.3205
17.5885
17.9545
18.9545
27.9808
8.9282
17.9545
18.9545
28.8468
8.0622
18.4545
18.4545
27.1147
9.7942
18.4545
18.4545
29.7128
7.1962
17.9545
18.9545
26.2487
10.6603
17.9545
18.9545
25.3827
11.5263
18.4545
18.4545
30.5788
6.3301
18.4545
18.4545
24.5167
12.3923
17.9545
18.9545
31.4449
5.4641
17.9545
18.9545
23.6506
13.2583
18.4545
18.4545
32.3109
4.5981
18.4545
18.4545
22.7846
14.1244
17.9545
18.9545
33.1769
3.732
17.9545
18.9545
21.9186
14.9904
18.4545
18.4545
34.0429
2.866
18.4545
18.4545
21.0526
15.8564
17.9545
18.9545
2
2.866
34.909
34.0429
18.9545
17.4545
17.9545
19.4545
17.1899
17.987
19.719
18.922
17.4795
17.4795
19.4294
19.4294
28.3793
27.5822
8.5297
9.3267
17.4795
17.4795
19.4294
19.4294
28.4483
29.2453
8.4607
7.6636
18.9294
18.9294
17.9795
17.9795
26.7162
27.5133
10.1928
9.3957
18.9294
18.9294
17.9795
17.9795
17.4795
17.4795
19.4294
19.4294
6.7976
7.5947
30.1113
29.3143
19.4294
19.4294
17.4795
17.4795
10.2617
11.0588
26.6472
25.8502
11.9248
11.1278
24.9842
25.7812
18.9294
18.9294
17.9795
17.9795
30.1803
30.9774
6.7287
5.9316
18.9294
18.9294
17.9795
17.9795
11.9938
12.7908
24.9152
24.1181
17.4795
17.4795
19.4294
19.4294
31.8434
31.0463
5.0656
5.8626
17.4795
17.4795
19.4294
19.4294
17.9795
17.9795
18.9294
18.9294
23.2521
24.0492
13.6569
12.8598
18.9294
18.9294
17.9795
17.9795
4.9966
4.1996
31.9124
32.7094
19.4294
19.4294
23.1831
22.3861
13.7258
14.5229
17.4795
17.4795
17.4795
17.4795
19.4294
19.4294
3.3335
4.1306
33.5754
32.7784
15.3889
14.5919
18.9294
18.9294
17.9795
17.9795
21.5201
22.3171
18.1445
18.7645
2.866
33.506
33.4229
34.0429
34.6629
35.219
35.4459
34.599
3.486
2.866
2.246
1.69
1.4631
2.31
19.4545
20.0745
19.4545
18.4914
17.6445
17.4175
17.4545
16.8345
17.4545
18.4175
19.2645
19.4914
0
0
1.732
-1.732
1.5
-1.5
2.5981
-2.5981
0
0.5
-0.5
0.866
-0.866
0.5
-0.5
9.5263
-9.5263
0
0
10.3923
-10.3923
0
0
8.6602
-8.6602
0.5
-0.5
11.2583
-11.2583
0.5
-0.5
7.7942
-7.7942
0
0
6.9282
-6.9282
0
0
12.1244
-12.1244
0.5
-0.5
6.0622
-6.0622
0.5
-0.5
12.9904
-12.9904
0
0
5.1962
-5.1962
0
0
13.8564
-13.8564
0.5
-0.5
4.3301
-4.3301
0.5
-0.5
14.7224
-14.7224
0
0
3.4641
-3.4641
0
0
15.5885
-15.5885
0.5
-0.5
2.5981
-2.5981
-0.5
1
0.5
-1
-16.4545
-15.5885
16.4545
15.5885
-0.9749
-0.9749
0.9749
0.9749
1.2646
0.4675
-1.2646
-0.4675
0.9749
0.9749
-0.9749
-0.9749
9.9248
9.1278
-9.9248
-9.1278
-0.4749
-0.4749
0.4749
0.4749
9.9938
10.7908
-9.9938
-10.7908
-0.4749
-0.4749
0.4749
0.4749
8.2617
9.0588
-8.2617
-9.0588
11.6569
10.8598
-11.6569
-10.8598
-0.9749
-0.9749
0.9749
0.9749
-8.1928
-7.3957
8.1928
7.3957
-0.9749
-0.9749
0.9749
0.9749
0.4749
0.4749
-0.4749
-0.4749
6.5297
7.3267
-6.5297
-7.3267
-0.4749
-0.4749
0.4749
0.4749
11.7258
12.5229
-11.7258
-12.5229
-0.9749
-0.9749
0.9749
0.9749
6.4607
5.6636
-6.4607
-5.6636
0.9749
0.9749
-0.9749
-0.9749
13.3889
12.5919
-13.3889
-12.5919
-4.7976
-5.5947
4.7976
5.5947
-0.4749
-0.4749
0.4749
0.4749
13.4579
14.2549
-13.4579
-14.2549
0.4749
0.4749
-0.4749
-0.4749
-4.7287
-3.9316
0.9749
0.9749
-0.9749
-0.9749
4.7287
3.9316
15.121
14.3239
-15.121
-14.3239
-0.9749
-0.9749
0.9749
0.9749
0.4749
0.4749
3.0656
3.8626
-3.0656
-3.8626
-0.4749
-0.4749
-15.0515
15.0515
-0.62
-0.31
-1
-1.62
-1
-0.0369
0.81
1.0369
1
1.62
1
0.0369
-0.81
-1.0369
14.9685
15.5885
16.2085
16.7645
16.9914
16.1445
-14.9685
-15.5885
-16.2085
-16.7645
-16.9914
-16.1445
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1230
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
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
72
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000000000F00A0800202080000040008000090080000000000000000000100000000001200000002000005000000000188C8E08C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
16-methylheptadecanoic acid [3-(16-methyl-1-oxoheptadecoxy)-2,2-bis[(16-methyl-1-oxoheptadecoxy)methyl]propyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
16-methylheptadecanoic acid [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LPGFSDGXTDNTCB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
32.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1201.117422
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C77H148O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1201.99422
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1201.117422
85
0
0
0
0
0
0
0
1
1