23584643
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19
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24
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79
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33
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90
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52
111
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115
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60
127
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131
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5
255
1
2
3
4
5
6
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150
39.2593
61.633
56.1926
53.2027
10.61
64.6526
57.5577
49.1434
2.0838
67.128
60.1585
46.03
19.1586
68.3748
63.3135
45.5962
58.1668
58.4256
59.9988
60.2576
55.9348
56.4348
58.055
57.189
59.0328
58.6844
59.7287
61.7786
54.8933
55.9279
56.279
58.0711
60.6492
63.0366
54.3655
54.8863
56.271
57.1731
62.6493
28.4521
51.8874
56.4804
63.6664
18.6571
50.5045
56.9399
4.915
65.577
58.3156
47.8921
66.4109
2
46.8315
59.1912
67.7058
5.16
45.5395
61.1886
10.9978
68.1259
62.2509
45.3917
67.2344
66.1924
69.46
67.5752
69.2497
66.9536
68.3314
68.4443
64.3449
46.1396
65.3141
63.7513
68.039
70.8727
67.6999
69.9952
59.3428
59.5698
58.7228
59.2833
58.8449
58.0856
61.8788
59.1806
56.2441
54.5895
55.7457
58.6116
55.7329
57.1754
28.5923
28.6596
62.9608
62.6659
55.8722
57.0613
52.3141
51.7685
18.6281
19.0154
64.0685
63.5724
56.3201
57.4758
50.804
50.5429
66.1196
65.2733
4.5667
5.4849
47.8886
48.2276
57.726
58.7171
1.5255
2.6148
66.9985
66.0152
58.6425
59.5071
46.6717
47.2876
4.547
5.7262
68.3254
67.167
60.7676
61.3083
45.1078
46.1426
10.3827
11.474
68.7315
67.5409
61.9133
62.2655
44.8617
46.0116
65.6075
63.9752
68.6154
71.4743
69.5819
70.4573
70.4084
67.2871
68.1625
68.1126
36.6974
32.4698
26.2026
30.0719
21.8273
32.2816
23.3193
30.3381
-9.3048
30.5808
21.4642
27.7199
-36.6974
27.8436
21.118
23.675
30.3338
31.2998
29.575
30.5409
30.1999
29.3338
32.6484
32.1484
30.8338
32.2657
31.7027
29.9664
30.2159
28.4238
32.6553
33.6899
32.1717
30.9964
29.3179
28.4158
33.6968
34.2177
32.5885
34.4633
30.5084
25.1704
32.5248
29.3793
30.5991
24.1996
12.3745
31.8668
22.5556
29.7424
31.2938
1.7307
28.8505
21.9312
29.7503
-19.9031
26.4237
21.1684
-29.2685
28.8283
21.0521
25.0457
20.5757
22.3554
23.0647
23.9019
21.0131
23.07
25.8102
26.827
21.3636
22.4002
21.7805
24.6859
24.8249
23.6993
22.4043
20.3466
30.2969
31.1438
31.3708
32.1052
32.8646
32.4262
29.3546
31.9926
27.8905
30.7564
32.3391
33.9937
34.0048
34.8377
35.0672
33.879
33.1245
31.9687
25.2904
25.387
30.9582
29.8999
29.9986
28.8734
32.9968
31.912
24.2151
24.5114
31.142
29.9803
32.1669
31.3263
12.8874
12.1303
30.3624
29.2211
22.3638
23.0281
2.1297
1.6504
31.4917
30.8165
21.6425
22.4646
29.4495
28.4305
-19.8108
-19.6504
29.728
29.4435
20.7133
21.7768
26.8686
26.2798
-29.346
-28.8715
28.6954
28.623
20.532
21.6719
25.3674
25.0585
21.2343
25.2641
24.5966
23.5493
19.8844
19.9333
20.8088
21.9417
21.9916
22.867
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
19
19
20
21
21
22
23
23
24
27
28
29
30
31
32
33
35
37
63
63
63
64
64
65
65
65
66
66
69
69
70
71
71
72
20
27
28
22
29
30
24
32
31
33
34
35
36
37
38
34
36
38
64
67
74
68
73
66
67
76
68
75
70
75
76
72
73
74
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1550
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
16
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
00000371F07C3E000000000000000000000000000000000000003060C1830000000000C15400001A00000000000E04A098023206C00004008002204200000208002020000888000688880D262284311A823822A4C0110AA80780C0F00FE000030000104000C000060000208000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C62H72O16/c1-41-43-33-53-56-36-46(43)42(2)45-35-55-54(34-44(41)45)72-26-18-64-10-14-68-22-30-76-58-38-50-51(39-59(58)77-31-23-69-15-11-65-19-27-73-55)61(3)47-7-5-6-8-48(47)62(50,4)52-40-60(78-32-24-70-16-12-66-20-28-74-56)57(37-49(52)61)75-29-21-67-13-9-63-17-25-71-53/h5-8,33-40H,9-32H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PKRBSPBIXUNWMS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1072.482036
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C62H72O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1073.22548
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C2C=C3C4=CC2=C(C5=CC6=C(C=C15)OCCOCCOCCOC7=C(C=C8C(=C7)C9(C1=CC=CC=C1C8(C1=CC(=C(C=C19)OCCOCCOCCO4)OCCOCCOCCO3)C)C)OCCOCCOCCO6)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C2C=C3C4=CC2=C(C5=CC6=C(C=C15)OCCOCCOCCOC7=C(C=C8C(=C7)C9(C1=CC=CC=C1C8(C1=CC(=C(C=C19)OCCOCCOCCO4)OCCOCCOCCO3)C)C)OCCOCCOCCO6)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1072.482036
78
0
0
0
0
0
0
0
1
1