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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
5
6
7
8
9
10
11
12
13
14
15
15
16
16
17
18
19
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
27
28
29
30
31
31
32
32
33
34
35
35
36
36
37
38
39
39
40
40
41
41
42
42
43
44
45
46
47
47
48
48
49
49
50
50
51
51
52
52
53
54
55
55
56
56
57
58
59
59
60
60
61
61
62
62
63
64
65
66
67
67
68
68
70
70
71
71
72
72
73
73
74
75
76
76
77
77
78
79
80
80
81
81
82
83
84
84
85
85
86
86
87
87
88
89
90
90
91
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
106
107
107
108
108
109
109
110
111
112
113
114
114
115
115
116
117
118
118
119
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
135
136
139
140
141
142
21
22
23
24
31
32
35
36
55
56
17
25
18
26
27
28
27
39
28
40
33
41
34
42
43
45
44
46
29
33
30
34
37
38
49
50
37
51
38
52
59
60
53
57
54
58
61
62
43
63
44
64
45
67
46
68
72
73
70
71
69
102
69
103
53
65
54
66
57
76
58
77
84
85
124
126
125
127
80
81
65
74
66
75
63
78
64
79
86
87
90
91
74
82
75
83
82
88
83
89
88
92
89
93
96
97
78
94
79
95
98
99
94
100
95
101
106
107
100
104
101
105
92
98
93
99
108
109
96
104
97
105
110
111
114
115
112
113
116
117
118
119
134
134
120
121
112
122
113
123
110
122
111
123
128
129
130
131
116
132
117
133
128
129
120
132
121
133
130
131
135
136
139
140
141
142
137
138
135
136
137
138
137
138
143
144
143
144
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
12800
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C38000000000000000000000018306001020408103060C1020408102000015000001A00000000000E04A098023206800004008002204200000208002020000888000688880D262284311A823822A4C0110AA80780C0F00FA0000300000040004000060000008000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C164H62O4/c1-5-9-13-17-28-165-39-26-24-37(33-41(39)167-30-19-15-11-7-3)155-35-22-21-23-36(32-35)156(38-25-27-40(166-29-18-14-10-6-2)42(34-38)168-31-20-16-12-8-4)158-140-116-100-84-68-52-46-44-48-58-66-54(44)70-62-50(46)56-64(52)88(100)104-92-74(56)82-78(62)98-86(70)102-90(66)106-94-72(58)80-76(60(48)68)96(84)124(140)128-108(80)114(94)134-136(148(128)158)154-152-138-132(144(120(104)116)162(152,156)158)112(92)110(82)130-126(98)142-118(102)122(106)146(134)164(154)160(142,150(130)138)159-141-117-101-85-69-53-43-45-49-55-63-51(45)67-59-47(43)57-65(53)89(101)105-93-71(57)79-75(59)95-83(67)99-87(63)103-91-73(55)81-77(61(49)69)97(85)125(141)129-109(81)111(91)131-137(149(129)159)151-153-135-133(145(121(105)117)163(153,159)164)113(93)107(79)127-123(95)139-115(99)119(103)143(131)161(151,155)157(139,155)147(127)135/h21-27,32-34H,5-20,28-31H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FMSXXPPJJQELKV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
42.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2095.468165
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C164H62O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2096.24468
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCOC1=C(C=C(C=C1)C23C4=CC(=CC=C4)C5(C67C58C9=C1C4=C5C%10=C%11C4=C4C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%12=C%11C%11=C%14C%12=C%17C%14=C%17C%12=C%12C%11=C%10C%10=C%12C%11=C%17C%12=C%17C%11=C%11C%10=C5C9=C%11C6=C%17C5=C6C%12=C%14C%16=C6C6=C%15C9%10C%13(C4=C1C8=C9C6=C75)C14C%105C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C22C8=C7C5=C5C32C2=C3C5=C1C1=C5C3=C3C7=C5C5=C8C1=C4C1=C6C9=C4C1=C8C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11)C1=CC(=C(C=C1)OCCCCCC)OCCCCCC)OCCCCCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCOC1=C(C=C(C=C1)C23C4=CC(=CC=C4)C5(C67C58C9=C1C4=C5C%10=C%11C4=C4C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%12=C%11C%11=C%14C%12=C%17C%14=C%17C%12=C%12C%11=C%10C%10=C%12C%11=C%17C%12=C%17C%11=C%11C%10=C5C9=C%11C6=C%17C5=C6C%12=C%14C%16=C6C6=C%15C9%10C%13(C4=C1C8=C9C6=C75)C14C%105C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C22C8=C7C5=C5C32C2=C3C5=C1C1=C5C3=C3C7=C5C5=C8C1=C4C1=C6C9=C4C1=C8C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11)C1=CC(=C(C=C1)OCCCCCC)OCCCCCC)OCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
36.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2094.46481
168
10
0
10
0
0
0
0
1
1