6713918
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10.3094
9.2872
10.5012
12.7715
11.2905
3.135
2.269
4.8671
0.5369
4.001
1.403
11.1111
9.4886
14.8226
12.1507
15.8106
9.3879
10.1991
8.4158
13.9405
14.8066
11.2118
11.2828
8.5778
13.0225
7.9162
13.0305
10.4005
11.7772
13.9246
15.6726
13.9405
12.1238
12.1546
14.8066
15.6726
11.0786
15.6944
14.8226
13.0305
16.2905
12.2245
13.9246
13.0225
11.4132
13.1364
11.5139
13.2371
12.4259
2.269
3.135
4.001
1.403
9.2133
13.2077
7.85
8.6084
15.5459
11.7148
8.8847
8.0743
12.4874
12.4189
12.826
7.4994
7.4159
14.3255
13.5273
16.2832
15.8846
12.6864
12.2761
12.7421
10.4717
10.952
11.6856
9.2248
15.9981
16.2348
15.3906
12.4972
16.9083
16.0966
13.927
12.4844
10.8478
13.6394
11.0109
13.8026
12.4883
1.732
3.672
1.732
3.672
0
5.404
7.4331
8.0108
11.4058
8.2
5.231
8.169
5.669
7.169
6.669
5.669
8.169
8.8313
10.0006
5.2308
6.7344
1.0406
9.0057
8.421
8.7978
3.6893
4.1893
9.8262
7.231
10.3991
5.2377
9.6572
4.1961
10.4109
8.0934
5.7585
3.6893
2.6893
10.2365
5.7344
2.1893
2.6893
6.2521
5.7207
1.1478
2.1824
1.9109
11.2314
0.62
1.1408
11.816
11.6416
12.811
12.6366
13.2212
6.669
7.169
6.669
7.169
8.1738
3.2586
8.5443
8.2085
4.6086
9.4637
10.9378
10.7609
4.9246
4.2975
3.6108
10.1162
9.291
6.2314
6.2345
3.5816
4.2719
7.0464
9.6355
10.2821
6.3786
5.6451
6.1255
7.3939
5.1802
6.0245
6.2612
2.4986
1.9626
0.4905
0
0.8329
11.5617
11.2792
13.1735
12.8909
13.8381
6.359
7.479
5.359
8.479
6.979
6.859
8
8
5
6
6
5
6
6
5
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
16
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20
21
22
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25
32
32
35
35
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39
40
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39
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2
55
58
33
15
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7
6
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1300
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FBC00000000000000000000000000000162C580003C78C1020000000058F1F400001E00100800000D3CE19E063EC8F3C99600A80335F75C0282802031022008D9A1F864991B70FEC0D1B59F600865B600DDC807DB99C29E80000040001200009000048000240000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C33H37N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QCBGTQHGJQLHSY-UMYZUSPBSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
733.295907
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C37H43N5O11
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
733.76422
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.C(C(C(=O)O)O)(C(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C(C(C(=O)O)O)(C(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
233
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
733.295907
53
9
7
2
0
0
0
0
2
4