390566
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255
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5.7557
4.0319
8.4445
6.0563
6.7991
6.789
8.1901
5.0883
5.1
5.1554
6.0563
6.9259
4.2544
5.0615
6.2789
6.8561
4.0831
7.8383
3.6074
5.9176
7.9675
7.1825
5.6554
3.5623
7.8525
2.578
4.6554
6.9024
8.8376
5.8354
2.5322
2.0368
4.4971
4.1
1.9685
3.5575
2.4846
5.4782
4.8423
4.0644
3.1986
6.2782
5.4824
8.7518
6.8431
7.6356
5.1254
2.0025
2.7068
4.0968
4.7933
7.3871
7.2889
6.4176
6.1027
8.8134
9.4571
8.8618
7.304
1.417
4.7173
5.0766
4.2769
1.484
1.5045
3.862
2.165
0.9572
1.4476
-0.5705
-0.3951
3.515
-2.1378
-2.3605
3.8855
-2.9623
0.0388
0.4727
-0.1008
0.4727
-0.9986
1.4476
-1.14
-1.1424
0.2682
-0.2753
-1.592
1.2439
1.8376
2.2294
-2.0311
-1.4192
-0.2369
2.2294
0.6658
0.3073
3.2208
-2.0166
-1.1134
-2.3863
-2.9597
-2.9296
-3.8855
-3.8704
-0.1504
-1.8198
-1.9922
0.4699
-2.0963
-2.0336
1.5716
2.3564
2.2608
2.894
-0.0063
0.3696
2.4984
2.8339
1.0523
0.181
0.2792
-1.0134
0.9268
0.3315
-0.3122
-2.4831
-1.0975
-1.8068
-2.6065
-2.9659
-3.3164
-2.5184
-4.4256
-4.4016
5
6
5
6
5
6
3
5
5
6
6
6
6
10
11
12
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38
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28
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33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1340
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0783C000000000000000000000000000001A2440000346081020480120048900000001A00000800000F54A080020208000006008802A0D2080200000020000008080140004811001600010022400005A0000F0183CAECFCCF8000000000000000C20006100030800180000C200000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3/t13-,14-,15+,17-,18-,20-,22-,23-,24+,25?,26-,27+,28-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QIKPZCKXLAUCEB-FLMWSNRHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
510.188983
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H30O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
510.5324
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC=C9C8(C(=O)C=CC9)C)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@]12C[C@@H]3[C@]4([C@@]56[C@H]1[C@@]7([C@H](CC5(C(=O)O4)O)[C@H]8[C@H]([C@]7(O6)OC[C@H]2C(=O)O3)CC=C9[C@@]8(C(=O)C=CC9)C)O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
129
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
510.188983
37
13
12
1
0
0
0
0
1
4