3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
97 98 0 1 0 0 0 0 0999 V2000
-13.3665 -1.7653 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5432 0.8958 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9090 0.1574 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2269 -0.4251 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8057 -1.3572 0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4181 0.1555 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5233 0.4192 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8492 -1.9006 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5782 -1.0941 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2615 1.9054 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0503 0.2063 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1612 1.0450 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7820 2.3148 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2884 2.3851 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1014 1.4712 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5810 -1.8388 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8556 -0.5336 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1614 0.8773 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5489 -1.8554 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -0.6359 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0245 2.1468 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9613 0.2931 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6212 -0.1737 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6591 0.9513 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3916 -0.9527 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6514 2.4294 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 0.3205 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5258 -2.4141 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1547 -0.4282 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 0.8761 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 -1.0900 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 0.1302 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -0.4741 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 0.5989 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 -1.0870 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 2.0532 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -0.2075 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 -0.2960 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -2.5592 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 0.1337 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -0.6775 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3698 0.3961 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5975 0.5296 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7939 -1.8064 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9748 0.2532 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2714 0.0976 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3660 -1.9357 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5792 -2.9301 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2012 2.4635 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8611 2.1170 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8712 0.0907 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9924 1.4558 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3116 1.7265 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9168 2.2851 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6830 2.7653 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9574 3.0010 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8237 2.4965 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9360 3.3840 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8130 -2.5792 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7167 -1.8396 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5140 -2.1991 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5617 0.4349 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6985 -0.9115 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0172 -1.2226 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2286 1.9275 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0485 -2.4516 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9929 -2.5482 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8560 -1.2118 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0509 -1.6716 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3955 2.7778 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4831 2.7952 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4029 1.4497 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9957 -1.4082 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8957 -0.7514 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4489 0.8566 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6777 2.9114 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1453 2.6081 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1997 2.9798 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5058 -0.7468 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0714 -2.9422 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 -2.9681 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0888 -2.5216 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0866 0.6337 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 1.9295 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 -2.1500 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 -0.9313 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 0.5931 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 2.3706 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 2.6871 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 2.3064 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -1.2579 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 0.7608 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 -2.7633 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 -2.9558 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -3.1416 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 1.1694 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 -1.7212 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 73 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 44 1 0 0 0 0
6 9 2 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 15 2 0 0 0 0
11 20 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 15 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
15 21 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 22 2 0 0 0 0
18 65 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
20 23 2 0 0 0 0
20 69 1 0 0 0 0
21 70 1 0 0 0 0
21 71 1 0 0 0 0
21 72 1 0 0 0 0
22 24 1 0 0 0 0
22 74 1 0 0 0 0
23 25 1 0 0 0 0
23 75 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 76 1 0 0 0 0
26 77 1 0 0 0 0
26 78 1 0 0 0 0
27 30 1 0 0 0 0
27 79 1 0 0 0 0
28 80 1 0 0 0 0
28 81 1 0 0 0 0
28 82 1 0 0 0 0
29 31 1 0 0 0 0
29 83 1 0 0 0 0
30 32 2 0 0 0 0
30 84 1 0 0 0 0
31 33 2 0 0 0 0
31 85 1 0 0 0 0
32 34 1 0 0 0 0
32 86 1 0 0 0 0
33 35 1 0 0 0 0
33 87 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 40 1 0 0 0 0
37 91 1 0 0 0 0
38 41 1 0 0 0 0
38 92 1 0 0 0 0
39 93 1 0 0 0 0
39 94 1 0 0 0 0
39 95 1 0 0 0 0
40 41 2 0 0 0 0
40 96 1 0 0 0 0
41 97 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
4.2 InChI
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
4.3 InChIKey
DMASLKHVQRHNES-FKKUPVFPSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
4.5 Isomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)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)
