Moiety Characteristics |
Chemical Structure, MOLFILE |
-FDASRS-09071311142D
61 57 0 0 0 0 0 0 0 0999 V2000
10.3000 0.2208 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5042 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2208 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9375 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6500 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5042 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2208 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9375 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6500 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5042 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2208 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9375 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6500 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
23 24 1 0 0 0 0
37 38 1 0 0 0 0
28 29 1 0 0 0 0
37 39 2 0 0 0 0
22 40 1 0 0 0 0
29 30 1 0 0 0 0
40 41 1 0 0 0 0
24 25 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
25 26 1 0 0 0 0
32 33 1 0 0 0 0
22 23 1 0 0 0 0
33 34 1 0 0 0 0
26 27 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
27 28 1 0 0 0 0
36 37 1 0 0 0 0
7 8 1 0 0 0 0
16 17 1 0 0 0 0
3 4 1 0 0 0 0
17 18 1 0 0 0 0
8 9 1 0 0 0 0
17 19 2 0 0 0 0
2 20 1 0 0 0 0
9 10 1 0 0 0 0
20 21 1 0 0 0 0
4 5 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
5 6 1 0 0 0 0
12 13 1 0 0 0 0
2 3 1 0 0 0 0
13 14 1 0 0 0 0
43 44 1 0 0 0 0
57 58 1 0 0 0 0
48 49 1 0 0 0 0
57 59 2 0 0 0 0
42 60 1 0 0 0 0
49 50 1 0 0 0 0
60 61 1 0 0 0 0
44 45 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
45 46 1 0 0 0 0
52 53 1 0 0 0 0
42 43 1 0 0 0 0
53 54 1 0 0 0 0
46 47 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
47 48 1 0 0 0 0
56 57 1 0 0 0 0
M CHG 4 1 3 18 -1 38 -1 58 -1
M STY 1 1 MUL
M SLB 1 1 1
M SAL 1 8 17 18 19 20 21 22 23 24
M SAL 1 8 25 26 27 28 29 30 31 32
M SAL 1 8 33 34 35 36 37 38 39 40
M SAL 1 8 41 42 43 44 45 46 47 48
M SAL 1 8 49 50 51 52 53 54 55 56
M SAL 1 5 57 58 59 60 61
M SPA 1 8 2 3 4 5 6 7 8 9
M SPA 1 8 10 11 12 13 14 15 16 17
M SPA 1 4 18 19 20 21
M SMT 1 3
M SDI 1 4 -5.2500 -0.9000 -5.2500 1.5500
M SDI 1 4 9.3500 1.5500 9.3500 -0.9000
M END
|
Chemical Structures, InChI |
InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3 |
Chemical Structure, InChI Key |
CEGOLXSVJUTHNZ-UHFFFAOYSA-K |