36314
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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18
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102
103
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105
106
107
108
109
110
111
112
113
8
8
8
8
8
8
8
8
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8
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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
1
1
1
1
1
1
1
1
1
1
1
2
2
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3
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51
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52
53
54
54
55
55
56
56
57
58
58
59
59
60
60
61
61
62
19
25
17
36
20
37
21
84
22
85
30
39
26
31
40
36
37
39
40
42
101
53
46
53
103
17
18
20
63
19
25
22
26
29
23
64
21
65
24
27
23
66
67
68
28
33
34
69
70
30
31
71
72
30
32
73
74
75
76
32
77
35
78
79
80
81
82
83
86
87
88
38
41
89
90
91
43
42
44
45
46
92
93
94
95
47
96
48
97
50
98
49
99
49
100
102
51
52
54
104
55
105
56
57
106
57
107
58
59
108
60
109
61
110
62
111
62
112
113
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
2
2
2
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
2
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
2
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
16
17
20
18
63
2
1
17
2
19
16
25
2
1
18
16
22
26
29
1
1
19
1
17
23
64
1
1
20
3
16
21
65
1
1
21
4
24
20
27
2
1
22
5
23
18
66
2
1
30
6
26
28
76
1
1
31
8
27
32
77
1
1
42
13
40
46
92
1
1
46
15
50
42
98
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
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50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
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68
69
70
71
72
73
74
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76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
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94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
5.1483
6.3178
7.0057
7.4821
2.4962
3.5446
2.869
7.5875
7.6038
8.4245
4.7693
6.3628
9.0017
7.2593
6.811
5.1755
5.3274
4.2517
4.5059
6.0994
6.4821
3.4156
3.5436
6.0994
5.9766
3.869
7.1552
5.1755
3.3278
4.2517
6.8804
5.9172
6.3971
7.2102
5.6897
6.6259
8.0019
5.956
3.8034
7.3287
8.5755
8.0358
3.0963
9.5717
8.153
7.777
10.1453
8.7266
9.7228
8.4841
9.45
8.2253
6.5522
10.1571
8.9324
5.5863
9.8983
5.3275
4.8792
4.3616
3.9133
3.6545
5.9608
3.9897
6.0859
2.9201
2.9243
3.4078
6.3585
6.4645
7.5297
7.7099
3.565
2.755
3.0905
4.3726
7.4806
6.9959
6.5575
5.7982
7.3707
7.8091
7.0498
7.7921
2
6.2935
5.5487
5.086
5.4957
5.5406
6.4163
8.1963
3.5347
2.6579
2.6579
9.8337
7.5353
7.6165
10.763
8.4646
9.1622
10.0784
6.3726
9.6105
7.6264
10.756
8.7719
10.3367
5.7659
5.0397
4.2011
3.4749
3.0556
-5.7417
-4.1322
-3.2798
-1.9332
-3.0851
-0.3023
-1.9332
0.4787
-5.2924
-2.2863
0.9225
1.7035
1.8929
5.0495
3.3765
-3.2398
-4.2703
-2.8571
-4.9108
-2.8571
-1.9332
-3.4784
-4.5122
-1.0094
-5.0959
-1.9332
-1.1916
-0.6267
-2.4744
-1.0094
-0.2284
0.0464
0.1014
-0.7117
1.0202
-5.0835
-3.1927
-5.826
0.6637
1.4446
-4.0118
2.1518
1.3708
-3.9245
-4.9181
3.1177
-4.7436
-5.7372
-5.65
3.8248
3.566
4.7907
4.3424
4.2731
5.4978
4.6012
5.239
5.5672
3.8941
5.826
4.153
5.1189
-3.5651
-5.586
-3.477
-3.8511
-4.4819
-5.1171
-5.5844
-4.7134
-1.6857
-0.9145
-1.9016
-2.2372
-3.0472
-0.4013
-0.384
-0.059
0.7003
0.2619
-1.3106
-0.5513
-0.1129
-1.3963
-3.4568
1.1613
1.624
0.8792
-5.4107
-6.2863
-6.2413
1.5529
1.8092
1.8092
0.9324
-3.3626
-4.9722
3.7166
-4.6896
-6.2991
1.2941
-6.1578
2.9381
2.9671
4.9512
4.1126
6.0967
5.6774
6.0056
3.2953
6.4249
3.7145
5.2793
5
5
6
5
5
6
6
6
5
8
8
5
8
8
5
8
8
8
8
8
8
8
8
8
8
8
8
8
8
16
17
18
19
20
21
22
30
31
41
41
42
44
45
46
47
48
50
50
51
52
54
55
56
56
58
59
60
61
63
2
29
64
3
4
5
6
8
44
45
13
47
48
15
49
49
51
52
54
55
57
57
58
59
60
61
62
62
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1790
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
4
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07E3C000000000000000000000000004800000000003060C18200001A2000815000001E00100800000F7CE19806320882C006008802A1D21802820000240000088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000308000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RCINICONZNJXQF-MZXODVADSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
853.330955
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C47H51NO14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
853.90614
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
221
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
853.330955
62
11
11
0
0
0
0
0
1
6