3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
102107 0 1 0 0 0 0 0999 V2000
-3.7784 0.4704 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 1.4575 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9434 -2.6919 -1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2207 -1.5625 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 0.4961 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4585 0.5977 0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1442 -0.6037 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 1.3066 -0.8571 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2177 1.6530 -0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2457 1.6563 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6905 0.1844 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 0.3741 0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3290 0.3613 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 2.5158 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 2.0924 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 0.0423 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 1.2419 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 0.8167 0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2466 2.0132 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 -0.0620 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 0.9493 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6339 1.6494 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 2.8747 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -0.8874 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4353 -0.2793 0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7395 0.0274 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 2.4097 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8461 0.3441 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1020 -1.1030 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0055 -0.6525 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 0.8016 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0452 -1.6564 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 0.2209 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0488 -3.0004 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 0.4053 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0847 -3.8372 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0189 -3.7982 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4612 -0.1120 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5792 -1.1696 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6044 0.4558 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8403 -1.6597 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8656 -0.0341 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9835 -1.0919 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 -3.2161 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -1.5514 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 -0.7381 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 0.6503 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 2.5470 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 0.9742 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -0.7391 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 1.2825 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -0.4164 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 2.9847 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9004 3.2768 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 1.2992 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 2.9514 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 0.6789 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 -0.9814 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4908 1.4937 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 3.0668 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 1.4273 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 -0.1805 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 -1.0539 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 1.9023 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1955 1.0978 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2005 2.5570 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 3.7965 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 3.0717 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 2.7579 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2916 -0.7266 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 -1.7630 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -1.2012 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4256 -0.9521 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 -0.8745 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 0.2211 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 -0.2097 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 2.6086 -2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 3.3323 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 2.1892 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0405 0.9473 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8912 1.0385 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 -0.4639 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -1.8018 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9400 -1.7385 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9450 -0.0856 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9823 -1.1169 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0831 -1.2097 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 -0.3166 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0883 0.9800 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9800 -4.4677 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2026 -4.4843 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0985 -3.2284 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 -4.3926 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8732 -4.4828 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0638 -3.1877 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6753 -1.6106 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5314 1.2816 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7480 0.4174 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8906 -1.0499 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1863 -2.4682 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1054 -3.6643 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9988 -4.0238 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 31 1 0 0 0 0
2 31 2 0 0 0 0
3 41 1 0 0 0 0
3 44 1 0 0 0 0
4 43 1 0 0 0 0
4 99 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 47 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 15 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 59 1 0 0 0 0
19 22 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 21 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 30 1 0 0 0 0
28 80 1 0 0 0 0
28 81 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
29 84 1 0 0 0 0
30 32 1 0 0 0 0
30 85 1 0 0 0 0
30 86 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 87 1 0 0 0 0
33 35 2 0 0 0 0
33 88 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
35 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
37 95 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 96 1 0 0 0 0
40 42 2 0 0 0 0
40 97 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 98 1 0 0 0 0
44100 1 0 0 0 0
44101 1 0 0 0 0
44102 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1
4.3 InChIKey
FODTZLFLDFKIQH-FSVGXZBPSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
4.5 Isomeric SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)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)
