167825
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
8
8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
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
2
2
3
3
4
4
5
6
7
8
9
9
9
9
10
10
10
11
11
11
11
12
12
12
13
13
14
14
15
15
16
16
16
17
18
18
18
19
19
20
20
20
21
21
22
22
22
23
24
25
25
25
26
26
26
27
27
27
28
28
29
30
31
32
33
33
33
34
34
34
35
35
35
36
36
36
14
29
17
30
21
31
23
32
29
30
31
32
10
14
16
22
13
19
37
12
13
18
38
15
25
26
39
40
17
41
17
24
20
42
43
44
21
45
46
23
28
23
47
48
24
49
50
51
52
53
27
54
55
56
57
58
59
60
61
62
63
64
33
34
35
36
65
66
67
68
69
70
71
72
73
74
75
76
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
1
1
1
1
1
2
1
1
1
1
1
1
1
1
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
9
10
16
14
22
2
1
10
9
19
13
37
2
1
11
12
18
13
38
2
1
14
1
17
9
41
2
1
17
2
14
15
44
1
1
21
3
18
24
49
1
1
23
4
20
19
53
2
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
3.5
4.1756
8.2185
5.2713
3.5
5.4003
9.4433
3.555
4.8827
5.8066
7.1131
6.7304
6.7304
4.5
5.8066
4.0466
4.8827
7.7862
5.9584
4.1746
7.5114
3.9588
5.137
6.5483
7.0281
7.8413
6.3208
6.8867
3
4.4344
9.1845
4.4803
2
3.7273
9.8916
4.6146
6.5919
7.4384
6.8114
7.3451
4.1556
3.7674
3.4534
5.0036
8.1607
8.3409
3.5554
4.0389
8.1116
4.1961
3.386
3.7215
5.7111
7.627
7.1886
6.4292
8.0017
8.4401
7.6808
6.9245
6.1797
5.717
6.9747
7.3742
2
1.38
2
4.1657
3.2889
3.2889
10.33
10.33
9.4532
4.0003
4.6979
5.229
1.1336
2.7646
3.5456
-2.8349
2.8656
3.9893
2.3208
-3.0676
0.2097
-0.173
1.1336
2.0575
0.2097
1.1336
2.4402
-0.4116
2.0575
1.8753
-1.2035
-1.4453
2.8384
0.5924
-1.8439
3.1133
3.1683
2.3551
4.087
-1.5754
1.9996
3.7305
3.2867
-3.4467
1.9996
4.4376
3.9938
-4.4376
-0.4983
0.3483
-0.405
0.1288
0.6181
0.142
-0.5919
2.6656
1.3812
2.1523
-1.4151
-2.0503
2.6828
1.1652
0.8297
0.0196
-2.0779
3.0078
3.7672
3.3288
1.7562
2.5156
2.954
4.2281
4.6908
3.946
-2.1892
-1.1924
2.6196
1.9996
1.3796
4.876
4.876
3.9992
3.5554
4.4322
4.4322
-4.5209
-5.052
-4.3543
6
5
6
5
6
5
5
9
10
11
14
17
21
23
22
37
38
1
2
3
4
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
992
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F0783C00000000000000000000000000000000000000304000000000180000800000001A00000000000F14A08002020800000400880200D2080000000020000000080000000801040200210002100004C0000A200380E0FC0F80000000000000004000020000200000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SKJSIVQEPKBFTJ-HUWILPJBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
504.272318
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H40O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
504.6124
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
504.272318
36
7
7
0
0
0
0
0
1
1