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-46.4005
-47.4817
-45.5995
-47.3779
-47.0709
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
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
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
8
8
8
8
8
8
8
8
8
8
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
19
20
21
22
23
23
24
24
25
25
26
26
27
27
28
28
29
29
30
30
31
31
32
33
34
35
36
37
37
38
38
39
40
41
42
43
43
44
44
45
45
46
46
47
47
48
48
49
50
55
55
56
56
57
58
59
60
61
62
63
63
64
64
65
66
67
68
69
69
70
70
71
72
73
73
74
74
75
76
77
78
79
80
81
97
97
98
98
99
100
101
102
103
104
105
106
109
109
110
110
111
111
112
112
113
114
115
115
116
116
119
120
129
129
130
130
131
132
133
134
135
136
137
138
141
141
142
142
143
144
145
146
147
148
149
150
117
123
118
124
117
125
118
126
123
127
124
128
125
128
126
127
25
26
29
30
51
52
33
35
34
36
31
37
32
38
35
43
36
44
39
45
40
46
32
34
33
41
42
47
48
39
42
40
41
55
56
49
50
57
65
58
66
57
59
58
60
49
63
50
64
61
62
59
62
60
61
69
70
73
74
67
68
65
67
66
68
71
72
75
76
71
77
72
78
79
80
76
77
75
78
79
80
81
82
82
81
82
99
101
100
102
103
104
105
106
107
108
107
108
111
113
112
114
115
117
116
118
119
120
121
123
122
124
121
122
132
133
131
134
135
136
137
138
140
139
139
140
143
144
145
146
147
148
149
150
151
151
152
152
0
Compound
Canonicalized
5
2010.09.21
0
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
8060
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FFC000000000000000000000018300001E3C58B103060C183040800005801FE00001E00100000000E44A19B0233B8DEC99400A80222F26C00828029A100A00999212044988828F6C899918620086DA002C8C82798C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C152H94N8O8/c1-141(2,3)57-45-55(46-58(49-57)142(4,5)6)63-35-23-39-67-71(63)135-157-129-65-37-21-33-61-53-31-19-27-51(43-53)29-25-41-165-137(161)151(139(163)167-145(13,14)15)147-121-107-97-83-77-76-74-73-75-78-82-88-93-101-91(82)95-85(75)89(79(74)83)103(107)109(95)125(147)119(101)127-115-106(93)114-112-100(88)98-84(78)80(73)90-86(76)96-92-81(77)87-94-102(92)120-126-110(96)104(90)108(98)122(112)148(126)150(124(114)118(115)117-116(128(120)150)105(94)113(111(121)99(87)97)123(117)149(127,147)151)152(148,140(164)168-146(16,17)18)138(162)166-42-26-30-52-28-20-32-54(44-52)62-34-22-38-66-70(62)133(155-131(67)159-135)154-130(66)158-136-72-64(36-24-40-68(72)132(160-136)156-134(153-129)69(61)65)56-47-59(143(7,8)9)50-60(48-56)144(10,11)12/h19-24,27-28,31-40,43-50H,25-26,29-30,41-42H2,1-18H3,(H2,153,154,155,156,157,158,159,160)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YTQJITYKIKYUFV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
30.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
2159.722817
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C152H94N8O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
2160.42156
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C1=CC(=CC(=C1)C2=C3C(=CC=C2)C4=NC5=C6C7=C(N5)N=C8C9=C(C=CC=C9C(=N8)N=C1C2=C(C=CC=C2C2=CC(=CC=C2)CCCOC(=O)C2(C58C22C9=C%10C%11=C%12C9=C9C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%14C9=C2C%20=C5C2=C%19C5=C9C2=C2C8=C%10C8=C2C2=C%10C%14=C8C%11=C8C%14=C%11C%14=C%17C(=C%16C%16=C%18C5=C5C%16=C%17C%11=C%10C55C92C5(C(=O)OCCCC2=CC=CC(=C2)C6=CC=C7)C(=O)OC(C)(C)C)C%15=C2C%14=C8C%12=C2%13)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C1=CC(=CC(=C1)C2=C3C(=CC=C2)C4=NC5=C6C7=C(N5)N=C8C9=C(C=CC=C9C(=N8)N=C1C2=C(C=CC=C2C2=CC(=CC=C2)CCCOC(=O)C2(C58C22C9=C%10C%11=C%12C9=C9C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%14C9=C2C%20=C5C2=C%19C5=C9C2=C2C8=C%10C8=C2C2=C%10C%14=C8C%11=C8C%14=C%11C%14=C%17C(=C%16C%16=C%18C5=C5C%16=C%17C%11=C%10C55C92C5(C(=O)OCCCC2=CC=CC(=C2)C6=CC=C7)C(=O)OC(C)(C)C)C%15=C2C%14=C8C%12=C2%13)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
214
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
2158.719462
168
6
0
6
0
0
0
0
1
7