5147169
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24
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80
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81
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95
44
49
98
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61
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1
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1
15
16
17
18
61
3
1
16
2
15
19
24
3
1
17
15
22
27
62
3
1
18
3
15
20
63
3
1
19
1
16
23
64
3
1
20
4
18
21
25
3
1
22
5
17
23
65
3
1
28
6
26
27
72
3
1
29
7
25
30
73
3
1
40
13
38
44
88
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1
44
14
40
47
94
3
1
1
5
255
1
2
3
4
5
6
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111
5.2768
6.4338
7.1938
7.6106
2.6247
3.673
7.716
2.9975
7.7198
7.6422
2.4483
6.4912
9.1302
6.9395
5.304
5.4559
4.3801
6.2279
4.6344
6.6106
6.2279
3.5441
3.6721
6.105
7.2837
5.304
3.9975
4.3801
7.0089
6.0457
6.5255
7.3387
5.8182
6.7419
7.9009
6.072
2.7071
7.4572
8.8669
8.1643
2
9.1257
9.574
7.9055
10.0916
10.5399
8.6126
10.7987
6.6807
9.5785
8.3537
5.7148
10.2856
9.0608
10.0268
5.456
5.0077
4.49
4.0418
3.7829
5.8433
4.8186
6.2684
4.2579
3.4714
3.0528
3.5363
6.4869
6.593
7.6582
7.8384
3.772
6.8532
7.1244
6.686
5.9267
7.4992
7.9376
7.1782
7.9206
2.1285
6.422
5.6772
5.2145
5.6117
5.6566
6.5323
8.6027
2.4384
1.5616
1.5616
8.6873
9.4135
7.467
9.2907
10.2521
10.9783
6.5011
11.3976
7.2984
6.7348
9.739
7.7549
10.8845
8.9004
10.4652
5.8944
5.1682
4.3296
3.6034
3.1841
-5.5682
-4.3057
-2.9424
-1.7597
-2.9115
-0.1287
0.6523
-1.7597
-5.466
-4.6154
-1.3535
1.877
2.0665
3.55
-3.0663
-4.0968
-2.6836
-2.6836
-4.7372
-1.7597
-0.8358
-3.3049
-4.3386
-4.9224
-1.018
-0.4532
-1.7597
-0.8358
-0.0549
0.22
0.275
-0.5382
1.1937
-5.2571
-3.6495
-5.9995
-0.3875
1.6182
-3.3907
2.3253
0.3196
-2.4248
-4.0978
3.2912
-2.166
-3.839
3.9983
-2.8731
4.516
3.7395
4.9642
4.7748
4.4466
5.6714
5.4125
5.7407
4.0677
5.9995
4.3265
5.2924
-3.3721
-2.2452
-3.3023
-5.2298
-2.6892
-4.3084
-4.9436
-5.4108
-4.5398
-1.5121
-0.741
-0.9568
0.5453
0.1145
0.8739
0.4354
-1.1371
-0.3777
0.0607
-1.2228
-3.2833
1.3348
1.7975
1.0527
-5.5842
-6.4598
-6.4149
2.7637
0.758
0.758
-0.1188
-1.9864
-4.6967
2.8528
1.4676
-1.5671
-4.2774
3.1116
-2.7126
4.57
5.1336
3.1406
5.1247
4.2861
6.2702
5.8509
6.1791
3.4688
6.5984
3.8881
5.4529
3
3
3
3
3
3
3
3
3
8
8
3
8
8
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
15
16
17
18
19
20
22
28
29
39
39
40
42
43
44
45
46
47
47
50
51
52
52
53
54
56
57
58
59
18
2
27
3
23
4
5
6
7
42
43
13
45
46
14
48
48
50
51
53
54
56
57
55
55
58
59
60
60
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1660
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
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07E3C000000000000000000000000004800000000003060C18200001A2000815000001E00100800000F7CE19806320882C006008802A0D20802820000240000088881480CC80B363E80B51D86710867F0019BA987DAECFCCF80000000000000004200061000308000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C46H51NO13/c1-25-32(58-43(54)39(52)37(29-17-11-7-12-18-29)47-23-28-15-9-6-10-16-28)22-46(55)41(59-42(53)30-19-13-8-14-20-30)36-34(31(50)21-33-45(36,24-56-33)60-27(3)49)38(51)40(57-26(2)48)35(25)44(46,4)5/h6-20,31-34,36-37,39-41,47,50,52,55H,21-24H2,1-5H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AYLHMDCDBUYDGJ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
825.336041
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C46H51NO13
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
825.89604
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2C(C(=O)C3C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NCC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)OC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C2C(C(=O)C3C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NCC6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
204
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
825.336041
60
11
0
11
0
0
0
0
1
3