73078
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1
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37
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46
9
12
23
10
17
29
11
16
47
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20
48
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21
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14
24
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1
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2
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1
1
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2
2
1
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2
1
1
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2
1
1
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2
1
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2
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2
1
1
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1
1
9
7
16
11
47
2
1
10
8
20
15
48
2
1
1
5
255
1
2
3
4
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7.2066
7.7556
8.9657
6.6743
5.934
7.5064
9.8338
2.866
8.9657
3.7341
8.9657
10.702
9.8338
10.702
4.6022
8.0976
2.866
4.6022
3.7341
3.7341
8.0976
5.4704
9.8338
9.8338
6.3385
7.9431
5.4704
8.0976
2
4.2424
8.9657
6.3385
7.0114
8.7292
5.2438
3.7797
6.8657
8.5835
5.3198
5.7826
4.3184
7.6518
8.3984
6.0264
9.8318
8.2906
8.9657
2.998
10.914
11.3125
11.3125
10.914
7.9162
7.4792
2.654
2.2554
4.1327
3.3356
3.1478
4.3285
5.4704
9.2139
9.8338
10.4538
10.3708
5.4704
1.69
1.4631
2.31
6.5252
9.3054
5.5301
3.1602
9.0697
6.402
4.0321
8.8734
8.7969
7.9234
6.4987
5.6247
5.5541
10.1418
10.3687
9.5218
7.9059
8.7768
8.6754
1.2758
3.7303
4.2918
3.7214
-2.9296
-4.1713
-0.2166
1.777
0.2846
1.2758
1.287
0.2846
1.7882
1.287
1.777
-0.2166
2.7795
2.7795
3.2807
0.2734
1.7882
1.2758
-1.2166
2.7906
1.777
-1.1983
3.2807
2.7906
1.277
-0.5074
3.2918
2.7795
-1.5681
-1.8204
-0.4635
-1.3966
-2.5598
-2.8121
-2.1981
-1.3088
-2.2419
-3.1819
4.4963
4.4832
4.7918
-4.7918
-0.5654
0.8508
-0.298
0.3922
1.1793
1.8696
0.3762
-0.2603
3.3621
2.6718
3.7556
3.7556
0.4751
0.4498
0.6558
-1.2166
-1.8366
-1.2166
3.1006
3.9007
1.814
0.9671
0.7401
-1.1833
-1.5917
0.0865
-1.4237
-3.1969
-1.2817
-2.7919
4.0978
4.9713
4.8949
4.8848
4.9555
4.0815
4.2549
5.1018
5.3287
-5.278
-5.1765
-4.3056
6
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47
48
13
21
24
18
22
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28
25
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
979
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000000000000000000000000000000000000003C78C1820000000000B15400001E00000000000C2CC198063206830004008002204200008208002020000888000E8C880D272284B11B86382AE7C0158AA807B0F0FF0EA0000108001840004000021000308000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WVTKBKWTSCPRNU-KYJUHHDHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
622.304287
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C38H42N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
622.74988
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
61.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
622.304287
46
2
2
0
0
0
0
0
1
1