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-1.5399
-6.5213
-0.5344
-4.7204
-0.668
-2.1357
-10.7558
-7.5368
-9.0426
-0.5051
-5.7319
-0.4622
-2.8567
-9.125
-10.164
-8.5372
-0.892
-3.7926
-5.4462
-6.2789
-7.9387
-7.2942
-5.1611
-7.6642
0.0726
-5.2624
-6.0794
-7.687
0.9845
-5.167
-6.8536
-7.5159
-6.9446
-7.4076
1.7959
1.085
-5.9811
-4.2571
-7.5758
-8.4413
1.9969
-4.1615
2.7078
-5.8856
2.8083
-4.9759
-8.298
-9.3666
3.0092
-3.1561
4.4311
-6.6043
-9.0202
-10.2919
3.1097
-2.2463
5.2425
-7.4186
-9.9803
-8.7823
-11.083
-10.4262
4.0216
-2.1507
6.1544
-7.323
-10.7025
-9.5045
-12.0083
-11.3515
-10.4646
-12.1426
4.1221
-1.2409
6.9658
-8.1373
5.0339
-1.1453
7.8777
-8.0418
5.1344
-0.2355
8.6891
-8.8561
-10.9489
-12.147
-13.8589
-13.2022
6.0463
-0.1399
9.601
-8.7605
6.1468
0.7699
10.4124
-9.5748
7.0586
0.8654
11.3242
-9.4792
7.1591
1.7753
12.1356
-10.2935
8.071
1.8708
13.0475
-10.198
8.1715
2.7807
13.8589
-11.0123
-5.5852
-5.0518
-8.1148
-7.0543
-0.3716
0.4214
-4.8541
-5.86
-7.3658
-7.9662
1.7336
0.5819
-6.5452
-3.7522
3.3736
-4.9167
3.1617
3.6275
-3.3116
-3.7742
4.8753
4.0823
-6.0068
-6.3375
2.9573
2.4914
-2.0909
-1.6282
4.7983
5.5913
-8.0161
-7.6853
-10.1278
-8.187
-10.9997
-9.9358
4.174
4.6399
-2.3062
-2.7688
6.5986
5.8056
-6.7255
-7.0563
-11.2978
-9.357
-12.4987
-11.4348
3.9696
3.5038
-1.0855
-0.6228
6.5216
7.3146
-8.7348
-8.4041
5.1864
5.6523
-1.3008
-1.7634
8.3219
7.5289
-7.4443
-7.775
4.982
4.5161
-0.0801
0.3826
8.2448
9.0379
-9.4536
-9.1228
-11.9736
-11.5511
-10.8014
-10.3467
-12.7422
-12.3203
-13.4796
-14.3494
-14.2382
-13.8166
-13.2855
-12.5878
6.1987
6.6646
-0.2954
-0.758
10.0452
9.2522
-8.163
-8.4937
5.9943
5.5285
0.9253
1.388
9.9681
10.7612
-10.1723
-9.8415
7.2111
7.677
0.71
0.2474
11.7685
10.9755
-8.8817
-9.2125
7.0067
6.5408
1.9307
2.3934
11.6914
12.4844
-10.891
-10.5603
8.2234
8.6893
1.7154
1.2528
13.4918
12.6987
-9.6005
-9.9312
8.7883
8.2338
7.5546
3.038
3.3448
2.5234
13.4966
14.362
14.2213
-10.6524
-11.5171
-11.3721
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
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
15
16
17
18
19
20
21
21
22
22
23
23
24
24
25
25
26
26
27
27
28
28
29
29
30
31
31
32
33
34
35
36
37
38
38
39
39
40
40
41
41
42
43
44
45
46
46
47
48
48
49
50
55
55
56
56
57
58
59
59
60
60
61
61
62
62
63
63
64
65
66
67
68
69
70
71
72
72
73
74
75
75
76
77
78
79
85
85
86
86
87
87
88
88
89
90
93
94
95
96
99
100
101
102
111
111
112
112
117
118
119
120
125
126
127
128
25
26
27
28
53
54
29
31
30
32
33
38
34
39
35
40
36
41
42
44
43
45
30
33
34
32
35
36
37
37
46
47
48
42
49
43
50
44
55
45
56
61
62
59
60
47
57
58
49
50
63
64
57
65
58
66
67
67
65
68
66
69
68
70
69
71
64
70
71
73
74
72
77
78
75
76
73
74
79
80
76
77
78
79
80
80
89
91
90
92
93
94
95
96
92
91
101
99
102
100
103
104
103
104
117
118
119
120
125
126
127
128
129
129
130
130
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
8370
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
14
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
62
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F3C000000000000000000000018300001020408103060C1830408000000015400001E00000000000E0CA1980632CE83000400C81224D248088208002122000888010E6C880C2736CCB19B863828E5E01548E807D8E8FC8FC8000308001000009000061000200000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C156H136N2O12/c1-9-13-17-21-25-29-33-37-41-45-61-163-87-65-79(66-88(71-87)164-62-46-42-38-34-30-26-22-18-14-10-2)73-167-147(159)155-149(161)169-75-83-69-82(56-50-78-53-59-86(60-54-78)158(7)8)84(70-81(83)55-49-77-51-57-85(58-52-77)157(5)6)76-170-150(162)156(148(160)168-74-80-67-89(165-63-47-43-39-35-31-27-23-19-15-11-3)72-90(68-80)166-64-48-44-40-36-32-28-24-20-16-12-4)152-140-124-113-102-95-94-98-91-92-97-93-96(91)107-116-105(98)112-101(94)103-104(102)115-111-114(103)125-123(112)139-127(116)129-118(107)109-100(93)110-119-108(97)117(106(113)99(92)95)128(140)130(119)142-132-121(110)120(109)131-135-136(132)146(154(142,152)156)138-134(144(152)126(115)124)122(111)133-137(138)145(135)153(155,141(129)131)151(139,155)143(125)133/h51-54,57-60,65-72H,9-48,61-64,73-76H2,1-8H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
VPFGZSNRBHFMKT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
42.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2230.012683
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C156H136N2O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2230.75524
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(=O)C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C%15=C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11C%19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C=C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(=O)C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C%15=C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11C%19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C=C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2229.009328
170
6
0
6
0
0
0
0
1
1