3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
94 95 0 0 0 0 0 0 0999 V2000
13.1123 -2.9986 1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4315 2.5797 1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8875 0.4824 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8494 -0.8540 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8631 -0.6788 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9382 0.2023 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7265 -0.0094 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7458 -0.2485 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2688 -1.4352 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4205 0.9098 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6386 1.6253 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4073 1.0005 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3171 -1.3168 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4806 -2.0696 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7848 -1.1392 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9201 0.8673 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0512 -1.9519 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2631 1.5464 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5443 0.8371 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4832 -0.9697 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7017 -1.6935 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9004 1.5271 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2937 0.3489 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2876 -0.3582 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0574 1.1313 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -1.0145 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1799 2.6355 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9604 -2.5259 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 0.5799 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8008 -0.3558 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 1.2419 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 -0.9067 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3563 0.5977 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 -0.1310 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 1.2056 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 -0.5920 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 0.3843 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 0.2450 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 2.7117 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -2.0807 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5475 0.7561 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -0.0855 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3884 -1.3849 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7627 -0.3055 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5373 0.9550 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7943 -0.2597 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8486 -0.8148 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8900 -2.2908 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1256 1.6983 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9347 0.2316 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5351 1.9177 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0140 2.5204 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9545 1.3381 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2590 1.2461 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8023 0.2477 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8041 1.9109 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6241 -2.1611 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7916 -0.5048 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1385 -1.6464 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8252 -1.8189 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7680 -2.8965 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3420 -2.4505 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7256 1.9068 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5564 -2.0522 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1013 -2.4347 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0534 -0.9222 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1283 -2.1905 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3763 1.9759 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1771 0.8249 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3781 2.3269 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 -0.7221 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2251 0.7242 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8004 2.9358 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 3.1977 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6596 2.9988 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4825 -2.9096 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4756 -2.9023 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 -3.0047 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7650 -0.5092 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8402 0.7343 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5221 2.3233 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3345 -1.9804 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 -0.4923 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 0.9516 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -0.6933 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 1.3168 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 3.1061 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 3.1259 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 3.1135 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2241 -2.5278 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -2.4063 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -2.5432 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 1.8179 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 -1.1377 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
6 10 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 15 2 0 0 0 0
7 19 1 0 0 0 0
8 16 2 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 18 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
14 62 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
19 23 2 0 0 0 0
19 63 1 0 0 0 0
20 24 2 0 0 0 0
20 64 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
21 67 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
23 25 1 0 0 0 0
23 71 1 0 0 0 0
24 26 1 0 0 0 0
24 72 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
29 31 1 0 0 0 0
29 79 1 0 0 0 0
30 32 1 0 0 0 0
30 80 1 0 0 0 0
31 33 2 0 0 0 0
31 81 1 0 0 0 0
32 34 2 0 0 0 0
32 82 1 0 0 0 0
33 35 1 0 0 0 0
33 83 1 0 0 0 0
34 36 1 0 0 0 0
34 84 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 38 2 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 85 1 0 0 0 0
38 42 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 42 2 0 0 0 0
41 93 1 0 0 0 0
42 94 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
4.2 InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
4.3 InChIKey
FDSDTBUPSURDBL-DKLMTRRASA-N
4.4 Canonical SMILES
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
4.5 Isomeric SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
