16129869
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31
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34
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255
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4.3324
7.4732
6.9825
5.2505
3.4803
3.8933
9.1741
6.9825
9.2185
10.2794
6.1165
2.974
12.8176
10.6585
12.9693
8.7309
6.3187
7.8703
7.7509
9.925
7.7291
8.8913
5.7147
8.1819
10.5127
10.5127
4.3305
6.1044
3.8243
2.4559
6.1326
6.1165
5.2505
5.2345
4.3405
4.3429
8.8211
6.9825
6.1165
9.9889
7.8486
6.1165
10.8143
7.8486
6.9825
10.4148
11.1829
9.385
11.0432
3.9482
8.0967
6.729
4.4999
5.4719
11.3967
8.9373
9.0346
11.9239
8.7425
10.3019
5.2065
12.011
8.7425
6.9986
7.0838
10.0757
7.9459
9.1789
8.7163
9.3134
5.0847
3.5925
9.6486
9.6486
5.1985
6.1006
4.1135
3.4105
6.3547
6.6558
4.716
4.6233
3.8006
4.0663
4.8802
2.9398
8.6092
8.7353
4.6732
3.1075
13.3356
11.2443
13.113
6.4273
9.2642
7.8775
7.1638
7.3375
8.2737
5.493
11.0508
11.0508
3.7948
5.5687
3.2207
2
0.6353
0.9161
2.1838
3.1838
2.1869
-2.2159
1.6157
4.1838
-4.0817
-5.3366
2.6838
-3.8087
-2.6544
-2.9056
-4.3776
6.2184
-4.7585
6.7152
-3.9122
-2.5923
-1.3925
-2.929
-7.4861
-5.7628
3.1596
5.2079
6.7289
7.753
-7.8576
-6.5015
0.6423
1.6838
2.1838
0.1145
1.6769
-0.9235
0.6801
3.1838
3.6838
-0.0332
3.6838
4.6838
-1.1245
4.6838
5.1838
-5.0191
-2.4423
-5.9201
-3.8035
-3.5831
-6.3814
-6.3389
-4.8353
-5.7985
-4.8719
-5.0339
-0.2958
-3.103
3.1491
-1.9713
5.1906
-4.092
5.2184
6.2253
-5.4024
-3.5809
-4.893
-5.8399
-1.2331
-2.0225
-6.7095
-5.2307
3.663
4.7046
6.2322
6.753
-6.9003
-6.2036
0.0634
1.3779
2.4979
0.0104
1.3721
-0.3686
-1.2328
1.8831
0.1553
2.5292
4.8744
-4.8445
-2.9951
-3.1086
-4.9807
-4.1481
6.5346
7.3352
-3.7129
-0.9119
-2.9834
-8.0651
3.4676
4.9
6.4168
8.0651
-7.999
-6.0813
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
2380
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
30
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
17
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
00000371E07C3E000000000000000000000000000000000000003468D1830000000000915400001A00000800000C14B09803300E80000600880220D208000208002420000088010688C81D373286341A827B23A5C0150FB987CAECFCCEA0000308001840004000061000308000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ZJVUMAFASBFUBG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1084.066539
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C48H28O30
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1084.71792
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
511
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1084.066539
78
5
0
5
0
0
0
0
1
938