16150419
1
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132
133
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135
136
137
138
139
140
141
8
8
8
8
8
8
8
8
8
8
8
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8
8
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8
6
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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
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67
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104
105
105
63
88
62
89
61
90
66
91
65
92
64
93
61
62
63
64
65
66
94
100
95
101
96
102
99
104
98
105
97
103
22
25
28
31
23
26
29
32
24
27
30
33
25
39
45
26
38
44
27
37
43
61
65
62
64
63
66
35
36
34
35
34
36
41
46
42
47
40
48
42
41
40
42
51
41
50
40
49
52
57
53
56
54
55
54
59
53
60
52
58
55
58
56
59
57
60
67
68
69
73
74
75
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71
72
70
78
72
77
71
76
81
80
79
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81
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80
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82
84
83
87
86
85
85
86
85
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86
87
94
110
111
95
108
109
96
106
107
99
116
117
98
114
115
97
112
113
122
123
120
121
118
119
124
125
126
127
128
129
105
134
135
104
132
133
103
130
131
136
137
138
139
140
141
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
1
1
1
1
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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
19
22
25
28
31
3
1
20
23
26
29
32
3
1
21
24
27
30
33
3
1
22
19
25
39
45
3
1
23
20
26
38
44
3
1
24
21
27
37
43
3
1
25
19
22
61
65
3
1
26
20
23
62
64
3
1
27
21
24
63
66
3
1
1
5
255
1
2
3
4
5
6
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141
8.1475
12.8834
5.4334
10.9164
4.3684
11.1796
4.8647
12.73
8.7669
11.9536
4.2289
9.6014
5.2384
14.6472
6.5787
13.6982
3.4151
9.351
7.0729
10.2749
8.4316
6.2068
9.9229
8.4758
6.2066
10.9388
9.3189
7.9389
9.7389
8.8328
7.0889
11.0386
7.0889
9.7389
8.8328
7.9389
10.2306
8.2552
6.2068
7.0729
8.077
10.4751
7.7012
9.4154
5.2968
6.1909
11.7503
6.1909
5.2968
7.4725
11.2329
6.6858
10.4084
5.2888
4.71
8.5212
11.3455
5.2888
6.4681
11.8262
5.6722
11.9222
8.8699
11.2195
5.2215
10.0232
5.6906
7.7358
4.2579
4.2754
4.4894
12.7077
3.7953
5.6651
10.1761
3.5945
6.7118
9.0088
12.9321
4.7986
3.5156
2.7387
3.7273
3.6743
3.0892
2.7112
2
7.2319
13.7155
5.5169
11.899
3.742
10.8233
6.2249
14.326
5.9134
10.1903
3.412
12.8619
4.382
14.6433
7.439
8.3986
14.3148
3.7508
4.9295
6.1171
13.8131
13.2986
7.6992
7.064
11.0917
10.2927
3.124
4.2863
12.2689
11.8619
5.2934
6.429
14.6194
13.7815
6.5323
6.2625
10.2602
9.7946
2.8446
4.0236
13.3748
12.6235
6.9565
7.6296
15.2124
14.0324
4.2887
4.7957
8.0709
8.3847
14.9332
13.7726
3.4612
4.2933
4.9383
-1.1441
-2.3342
4.4373
0.1958
-3.1732
-1.9842
-1.9638
5.2232
-2.8832
-0.4716
4.9207
5.25
1.1012
-4.8912
3.794
2.9619
-5.296
-0.0845
-0.4862
2.8594
0.4155
-1.4555
3.8584
-0.5849
-1.2758
3.3207
0.4155
0.3947
1.9502
-1.126
0.222
2.957
1.4364
-0.1191
1.4155
3.2001
-2.2653
1.4155
1.9155
-1.2331
2.1815
4.5693
-2.374
-0.0913
-1.6537
0.99
3.4848
1.9224
-2.9614
2.8971
4.3894
-2.7018
-1.1329
1.1203
-2.9235
4.7839
2.964
-2.6638
2.0343
-1.3942
-1.3743
4.2285
-2.2042
-0.3499
4.014
4.6967
-3.5961
-1.1566
3.229
-2.1721
2.6138
0.6442
-3.7604
4.7464
-0.3672
-3.8214
4.668
3.6445
-3.1725
2.508
-0.9142
4.4726
-2.5741
1.572
-1.9295
-0.0816
5.3712
-0.6107
-3.3004
4.5435
0.9917
-4.0752
5.4791
0.1665
-4.1856
-4.81
1.9492
4.3208
4.7094
2.0895
-5.339
-5.4791
3.0216
3.9174
-3.102
-3.1449
-1.223
-0.1518
5.7786
4.7743
-4.6341
-3.7545
1.0413
1.2886
5.0411
3.9246
-4.1912
-3.8414
-0.3797
0.4629
6.0175
4.8602
-5.4261
-4.3328
2.1991
2.0507
4.6692
3.7485
-5.7283
-4.749
1.8435
1.9838
5.3224
4.2476
-6.0054
-4.8592
2.9764
2.721
4.4656
3.6172
3
3
3
3
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
19
20
21
22
23
24
25
26
27
28
28
29
29
30
30
31
31
32
32
33
33
34
35
36
37
37
38
38
39
39
43
43
44
44
45
45
46
46
47
47
48
48
49
49
50
50
51
51
52
53
54
55
56
57
58
59
60
67
67
68
68
69
69
70
71
72
73
73
74
74
75
75
76
77
78
79
80
81
82
82
83
83
84
84
31
32
33
45
44
43
61
62
63
35
36
34
35
34
36
41
46
42
47
40
48
42
41
40
42
51
41
50
40
49
52
57
53
56
54
55
54
59
53
60
52
58
55
58
56
59
57
60
67
68
69
73
74
75
70
71
72
70
78
72
77
71
76
81
80
79
76
81
77
80
78
79
82
84
83
87
86
85
85
86
85
87
86
87
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
4100
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
18
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000000000E00A098020008C0000400880200D0080002000020000000880100008809203688101082200025A0000A880788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C87H36O18/c88-73-85-77(92)104-17-11-98-5-2-96-9-15-102-75(90)87-78(93)105-18-12-99-6-3-95-8-14-101-74(89)86(76(91)103-16-10-97-4-1-94-7-13-100-73)80-62-44-35-27-21-23-19-22-20-24(21)30-36-26(20)31-37-28(22)34-25(19)32-38(29(23)35)47(62)53-40(32)49-43(34)61-46(37)52-41(31)51-45(36)63-48-39(30)33(27)42-50(44)65(80)57-60-71-58-55(68(53)83(71,80)86)64(49)79(61,85)82(85)67(52)56-59(70(58)82)72(60)84(87,69(57)54(42)48)81(63,87)66(51)56/h1-18H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CFRARNRVDCYNJB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1368.190164
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C87H36O18
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1369.20594
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C45C(=O)OCCOCCOCCOC(=O)C6(C(=O)OCCO1)C78C69C1=C6C%10=C%11C%12=C%13C22C%11=C1C1=C9C9=C%11C44C55C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%18C%16=C%16C(=C%13C%13=C%18C23C1=C%11C%18=C5C%15=C%16%13)C%22=C%12C%21=C%10C1=C6C7=C2C(=C%201)C%19=C1C%17=C%14C3=C4C9=C8C2=C13
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C45C(=O)OCCOCCOCCOC(=O)C6(C(=O)OCCO1)C78C69C1=C6C%10=C%11C%12=C%13C22C%11=C1C1=C9C9=C%11C44C55C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%18C%16=C%16C(=C%13C%13=C%18C23C1=C%11C%18=C5C%15=C%16%13)C%22=C%12C%21=C%10C1=C6C7=C2C(=C%201)C%19=C1C%17=C%14C3=C4C9=C8C2=C13
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
213
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1368.190164
105
9
0
9
0
0
0
0
1
1