31958
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61
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74
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9
1
10
14
15
3
1
10
9
17
11
22
2
1
11
10
19
21
40
1
1
12
2
14
13
24
2
1
13
12
18
25
26
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1
15
3
9
18
41
1
1
16
1
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4
20
2
1
28
5
25
32
62
3
1
1
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255
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9.9849
8.5029
8.3633
12.085
5.8982
5.3736
6.3014
2.5884
9.2293
10.1727
11.8707
8.3633
7.4972
9.2293
8.3633
11.0852
9.6993
7.4972
11.8707
10.5507
11.0852
10.6511
9.9849
9.6115
7.5901
6.5867
9.0702
6.8513
7.8329
6.855
5.3129
7.0655
5.1594
4.2064
3.4012
3.8913
2.8913
3.4076
4.4738
12.6545
7.8263
9.3898
9.1584
7.2852
6.8867
12.4701
12.1773
11.0765
10.2284
10.9153
11.6182
10.1066
10.9477
11.1955
9.7341
9.9161
10.172
6.4907
5.9682
9.3802
8.9002
6.6692
12.3848
7.6488
8.3689
6.2779
6.9471
5.2189
4.7001
5.407
7.6711
7.1983
6.4599
2
2.5236
4.0276
3.4116
2.7877
3.9699
4.835
4.9778
0.9786
-2.2922
1.6786
1.0185
1.0445
2.6952
-2.1243
1.426
0.1786
0.4591
-0.8717
-1.3214
-0.8214
-0.8214
0.6786
0.9995
1.328
0.1786
0.2288
1.8323
-1.6424
-0.4191
-1.6215
-0.4936
0.6735
-1.1859
0.903
1.3474
-3.0085
-2.9339
-2.276
2.3242
1.7184
1.4155
2.0085
0.4665
0.473
3.0085
-0.3463
-1.2007
0.9886
1.8652
1.0249
0.7612
0.0709
0.0702
0.7677
2.1609
2.3619
-2.2387
-1.9592
-0.7157
-0.9635
-0.1225
-2.1885
-1.0336
-0.2285
-0.5734
-1.1426
1.44
1.9886
0.5171
1.5613
-3.6006
-3.3202
-3.1607
-3.547
-1.6632
-2.37
-2.8888
2.1914
2.9298
2.457
1.6214
-0.0263
3.0045
3.6285
3.0125
-0.7075
-0.8502
0.0149
8
8
3
6
6
5
3
5
6
3
8
8
8
8
8
9
10
11
12
13
15
16
28
34
34
36
35
37
1
22
40
2
25
3
4
62
35
36
37
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1140
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B3800000000000000000000000000000162000000346081000580100040818000001E00100800000F5CE19E062E8893C99600A80334F74C0082802035002000D9A1384CD81B367AC0B59987518867D001DFE947F4F0FE0F8000000000000000C200061000308000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28?,29+,30+,31?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ISNYUQWBWALXEY-MXHVQNHZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
538.304287
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H42N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
538.67498
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
538.304287
39
8
5
3
0
0
0
0
1
3