3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
99100 0 1 0 0 0 0 0999 V2000
14.7055 2.3744 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3528 -1.5199 -0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2582 -1.1414 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2460 1.8686 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6506 0.8106 -0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5016 2.7593 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1375 0.5298 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6802 1.7957 0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0071 1.2440 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0077 2.6996 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5167 1.2991 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8304 -0.4486 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3625 -0.4101 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4800 -1.2275 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5381 1.3093 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7760 0.3828 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1226 -0.3010 -0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0319 -1.2338 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3988 0.6300 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9528 -1.1605 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5944 -0.5031 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9603 2.6147 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1120 1.6538 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 -0.2319 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1098 1.3000 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5310 -1.2602 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 -2.0748 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9432 0.6411 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -2.1638 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6030 1.2352 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 -3.0533 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5153 2.7408 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5397 0.4061 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 -3.1787 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 0.7663 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -4.6075 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -2.0935 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1565 -0.1520 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 -2.0598 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 0.1054 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 -0.9538 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 -0.9379 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 1.5463 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5056 3.4909 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5718 3.3358 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7063 0.2595 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2597 -0.2990 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1066 1.5486 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0899 0.6472 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8332 0.5992 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8990 2.0271 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0927 2.1043 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8447 3.4791 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1180 3.2207 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1718 2.1548 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8055 0.5065 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5030 1.6027 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9849 3.1955 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0240 0.3469 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8471 -1.9659 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6484 0.9406 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5973 -0.3912 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3808 0.4420 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1402 -1.4381 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9377 -2.1057 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8460 3.0530 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1726 3.3751 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1995 2.4436 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3174 2.4080 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7447 0.7655 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9553 2.0576 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9221 -0.3840 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3939 -0.2533 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 0.7873 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1300 2.3829 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0807 -2.0343 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7597 -0.6163 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9707 -1.7697 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6032 -2.7887 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4475 -1.5668 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9470 -0.4388 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 -1.4929 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -3.7562 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9455 3.1283 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4949 3.1254 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0577 3.1763 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 -0.6692 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 1.8199 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -5.1040 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 -4.7158 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -5.1579 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -1.1059 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -1.2036 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 -3.0136 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 -1.9543 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 0.0207 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 2.0863 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 2.0398 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 1.6737 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 58 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 80 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 48 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 59 1 0 0 0 0
14 18 1 0 0 0 0
14 60 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
17 20 1 0 0 0 0
17 63 1 0 0 0 0
18 24 1 0 0 0 0
18 27 2 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 26 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
25 28 2 0 0 0 0
25 75 1 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 29 1 0 0 0 0
27 79 1 0 0 0 0
28 30 1 0 0 0 0
28 81 1 0 0 0 0
29 31 2 0 0 0 0
29 82 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 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 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 39 1 0 0 0 0
37 92 1 0 0 0 0
38 40 1 0 0 0 0
38 93 1 0 0 0 0
39 42 2 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
4.2 InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
4.3 InChIKey
VYIRVAXUEZSDNC-RDJLEWNRSA-N
4.4 Canonical SMILES
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C
4.5 Isomeric SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(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)
