188431
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9.7248
10.0421
8.328
11.6831
7.5596
10.6821
6.286
12.6431
13.964
13.0041
6.9654
4.5124
8.317
7.9875
7.62
6.2962
6.6028
9.3816
6.6564
5.3181
7.9393
5.6782
8.648
5.0091
8.9988
4.015
3.7086
11.0226
7.2616
11.3426
12.3231
3.3334
12.6636
12.9836
2.6994
2.3191
2
13.3241
6.882
8.8784
7.7879
7.044
5.7226
5.9878
6.5748
9.1821
7.2703
6.678
5.9105
5.1524
9.0353
9.192
4.5113
9.1881
10.6131
11.541
8.7375
11.9136
3.5313
13.3931
12.4652
2.5152
1.9056
1.3942
13.7114
13.8681
10.8805
13.251
14.3735
6.426
6.4618
7.3379
13.4136
-0.6963
1.0838
3.2286
1.6381
-2.9588
-0.811
-1.785
-1.2042
0.2975
3.1398
1.7312
0.6137
0.5422
1.5303
-0.2319
0.988
-0.0075
0.333
2.6822
1.1959
-1.2688
2.8901
2.2812
2.147
-1.5026
2.1444
1.1987
0.8872
-2.0042
-0.0602
-0.2568
2.9239
1.4415
0.4941
0.967
2.7156
1.7305
2.1923
-3.6941
1.1804
2.1174
-0.8569
0.3608
-0.0859
-0.6268
0.92
2.7685
3.3018
3.465
3.2187
1.797
2.5786
-0.0063
-2.093
0.4217
-0.6476
3.6941
-0.7223
3.5115
0.9596
2.0289
0.375
3.1776
1.5987
1.7082
2.4897
-1.3984
-1.3261
0.763
-3.2739
-4.15
-4.1143
3.6053
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
936
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07B3C000000000000000000000000000001600000003C5891020000000058B1F000001E00100800000D3CF19E0732C8F3C99600A80324F24C008288202122200899213864D81B74F2C0B191B66008679000DFE887D8FDEF9E80000000000200000000000000040000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FCECVXQMCZMWDG-QLIJHQAKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
546.221345
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C27H34N2O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
546.56626
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC(=O)C1=COC(C2C1CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3[C@H]2CO)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
174
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
546.221345
39
10
10
0
0
0
0
0
1
1