16129878
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8
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48
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116
157
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158
120
159
119
119
122
122
1
1
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2
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2
2
1
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47
2
48
49
123
3
1
48
3
47
50
124
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1
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4
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51
125
3
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50
1
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126
3
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1
5
49
127
3
1
1
5
255
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174
12.0632
12.0632
13.7953
10.3312
10.3312
13.7953
13.7953
14.6613
9.4651
11.1972
15.5273
14.6613
18.1254
7.7331
11.1972
16.3933
6.001
6.8671
12.9292
18.1254
8.5991
6.001
6.8671
12.9292
16.3933
14.6613
13.7953
18.9914
6.001
6.001
13.7953
16.3933
18.1254
22.4555
20.7235
5.135
8.5991
18.1254
22.4555
2.5369
4.269
6.8671
2.5369
11.1972
9.4651
9.4651
12.0632
12.9292
11.1972
12.9292
11.1972
13.7953
12.9292
14.6613
9.4651
10.3312
12.9292
15.5273
8.5991
14.6613
9.4651
14.6613
13.7953
16.3933
12.0632
15.5273
8.5991
7.7331
8.5991
9.4651
13.7953
17.2594
12.0632
16.3933
7.7331
6.8671
13.7953
15.5273
12.9292
17.2594
7.7331
8.5991
6.8671
7.7331
13.7953
15.5273
14.6613
14.6613
18.9914
6.8671
6.001
15.5273
19.8574
12.9292
6.8671
5.135
12.0632
16.3933
15.5273
19.8574
20.7235
7.7331
6.001
5.135
4.269
16.3933
17.2594
21.5895
20.7235
6.001
7.7331
11.1972
12.0632
17.2594
21.5895
3.403
4.269
6.8671
3.403
11.1972
10.3312
10.3312
12.6002
12.9292
10.6603
12.9292
10.6603
14.4058
14.0073
14.3322
16.3933
11.5263
14.9904
9.136
7.7331
8.5991
10.0021
13.2583
16.0643
10.6603
16.9303
5.4641
12.3923
18.1254
9.136
5.4641
6.8671
16.9303
15.1982
16.3933
14.9904
19.3205
20.7235
8.27
5.4641
5.672
4.269
11.1972
12.6002
15.8564
18.6623
22.4555
21.2604
4.5981
8.5991
18.1254
22.9925
2.5369
3.732
6.3301
2
11.7341
8.9282
9.4651
-1
2
1
1
-1
-2
2
-0.5
-0.5
-2.5
-2
5.5
0.5
3.5
5.5
3.5
0.5
-2
6.5
2.5
-5
2.5
-4
-5.5
-5.5
-6.5
7
2
3.5
-3.5
-7
9.5
6.5
1
-2
7
7
8.5
-1
-2.5
0.5
8
-0.5
-9.5
-6.5
-8.5
1
0.5
0.5
-0.5
-0.5
-1
2.5
0.5
0.5
-2
3.5
1
1
-2.5
-2.5
-3.5
4
0.5
4
2
2
0.5
-2
-3.5
5
1
5
2.5
2.5
1
-4
-4
5.5
2
-2.5
-4
2
-3.5
-5
-5
-5.5
6.5
1
4
-2.5
7
0.5
-6.5
5
-2
-7
6.5
8
-0.5
1
5.5
5.5
-1
-2.5
8.5
7
0.5
-1
6.5
6.5
-6.5
-8
8
-0.5
-2
-0.5
7
-1
-8.5
-7
-8
1.31
1.12
0.19
-1.12
-0.19
-1.1077
-0.4174
3.69
-0.12
3.69
2.31
2.31
-0.12
-1.38
-3.81
-3.69
-3.69
5.19
3.81
0.81
6.81
3.12
-5.31
2.19
-4.62
-5.19
-6.81
5.88
8.31
-0.81
1.62
5.19
5.19
-0.69
-3.12
-5.88
-8.31
9.81
6.81
1.62
-2.31
6.69
7.62
9.12
-0.69
-3.12
0.81
8.31
-0.81
-9.81
-6.81
-9.12
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
47
48
49
50
51
57
57
58
58
59
59
61
61
62
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
81
82
85
86
92
92
93
93
95
95
96
96
97
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
116
117
120
121
2
3
4
52
5
63
65
64
66
67
68
69
70
77
78
71
72
73
74
75
76
81
82
79
80
79
80
83
83
85
86
84
84
87
87
98
99
100
101
102
103
104
105
112
113
107
106
109
108
111
110
117
116
114
114
115
115
118
118
121
120
119
119
122
122
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
3570
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
46
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
25
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E000000000000000000000000000000000000003460C1830000000000015400001A00000800000C14B09803300E80000600880220D208000208002420000088010688C81D273286351AA27B23A5C0150FB987CAEC3CCE20000108000040004000021000008000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LRBQNJMCXXYXIU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1700.172974
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C76H52O46
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1701.19848
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
778
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1700.172974
122
5
0
5
0
0
0
0
1
970