21770498
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
5
6
7
7
7
7
8
8
8
9
9
9
10
11
11
11
12
12
13
14
14
15
15
15
16
16
16
17
17
17
18
18
18
19
19
20
22
22
22
23
23
24
24
25
25
26
26
26
27
27
27
28
28
29
29
29
30
30
30
31
31
31
32
32
32
10
21
10
24
12
24
13
25
14
25
21
8
10
12
14
9
16
33
11
18
21
13
13
17
34
15
35
36
20
37
19
20
38
19
39
40
22
26
27
23
41
42
43
44
28
23
45
46
47
48
29
30
31
32
52
53
54
49
50
51
55
56
57
58
59
60
61
62
63
64
65
66
67
68
1
1
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
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
7
8
10
12
14
1
1
8
7
16
9
33
2
1
9
8
11
18
21
1
1
10
1
2
7
13
1
1
11
9
17
13
34
2
1
12
3
7
15
35
3
1
13
4
11
10
36
2
1
14
5
7
20
37
1
1
15
12
19
20
38
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
5.1967
6.0323
3.8166
5.9045
5.2253
4.319
4.319
3.4529
3.4529
5.185
4.319
3.4054
5.185
4.2144
2.7363
3.1251
4.5248
2.0416
3.995
3.2363
4.319
3.2589
1.9385
5.2754
5.9211
5.11
5.5197
2.8295
6.1038
5.2045
6.918
6.6034
2.7168
5.0551
3.2765
5.9211
4.7267
1.8909
2.5681
2.7416
1.8965
1.4238
3.719
4.6144
2.8712
3.6785
1.3334
1.7133
5.5825
6.1365
5.4568
4.6073
5.4729
5.6128
3.194
2.2129
6.4511
6.6174
5.7565
5.8229
5.1605
4.586
6.8699
7.5362
6.9662
7.0566
7.0264
6.1502
-1.2164
-1.4022
-2.4796
0.0884
-1.6573
-2.7277
-0.7006
-0.2006
0.7994
-0.2006
1.2994
-0.2939
0.7994
-1.6951
-1.037
1.1227
2.8102
1.3765
2.1723
-1.903
-1.7277
3.6602
2.8978
-2.6627
-0.9231
3.6211
2.7088
-2.8166
-3.2229
-3.6602
-0.8454
-1.6541
0.2244
1.7244
0.3126
1.2244
-2.3734
-0.9482
0.8503
1.6099
0.7737
1.4287
2.7275
2.1994
4.144
4.1166
2.7627
3.4755
3.3256
2.6459
2.092
3.9839
4.1238
3.2582
-3.3182
-2.8814
-2.7093
-3.5702
-3.7364
-3.7041
-4.2786
-3.6162
-0.2273
-0.7972
-1.4635
-1.2311
-2.1074
-2.0772
5
6
5
6
6
3
5
5
5
7
8
9
10
11
12
13
14
15
12
33
18
2
34
3
36
37
38
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
952
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07838000000000000000000000000000001800000003468D1020688000048D00000001A00000000000F14A08002020800000400880200D2080000000020000000000100000811041200210022000005C000062001CAECFCCF8000000000000000C000060000308001840004000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C26H36O6/c1-13-14-9-10-15-24-12-8-11-21(2,3)16(24)19-26(31-20(24)27)25(15,17(13)28-22(4,5)30-19)18(14)29-23(6,7)32-26/h14-19H,1,8-12H2,2-7H3/t14-,15-,16+,17+,18?,19-,24+,25-,26-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ITBAWZOWQHGXDF-TYWXRPSSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
444.251189
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C26H36O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
444.56044
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(CCCC23C1C4C5(C67C2CCC(C6OC(O5)(C)C)C(=C)C7OC(O4)(C)C)OC3=O)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(CCC[C@]23[C@@H]1[C@H]4[C@]5([C@]67[C@H]2CC[C@H](C6OC(O5)(C)C)C(=C)[C@H]7OC(O4)(C)C)OC3=O)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
63.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
444.251189
32
9
8
1
0
0
0
0
1
1