3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
1.9066 1.6042 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -3.7484 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 2.0797 -1.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 0.0645 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 1.3123 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 -0.4515 0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6927 0.4693 -0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5384 1.4637 -0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1978 -1.6460 0.8445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 2.3030 0.9198 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4718 0.4223 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -0.9952 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 0.6785 -0.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3652 1.4046 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 1.0534 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4984 -2.3182 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1965 0.1758 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 -1.8961 -0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1657 -0.4089 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 2.4262 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 -2.7013 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 3.3440 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -2.7587 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -2.1804 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 1.0538 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -2.6172 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1871 1.8664 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -0.1282 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 -1.2323 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 2.8739 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6933 -0.1994 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 1.0144 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 -1.4084 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -1.7916 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 0.2515 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 2.0341 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 0.8685 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 -2.1313 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 0.7217 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7416 -0.1508 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -0.2571 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 -0.2811 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 3.1771 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 2.9933 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 1.8779 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1688 -3.4125 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -2.2549 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 -3.2691 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 3.9827 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 2.8781 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 4.0022 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 -2.3854 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -3.8141 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -2.7350 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 -2.0194 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -4.1462 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -2.7964 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -2.7975 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 2.8934 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 1.8482 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 0.4311 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 56 1 0 0 0 0
3 15 2 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 61 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
4.2 InChI
InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21+,22+/m1/s1
4.3 InChIKey
ZRZNJUXESFHSIO-BKUNHTPHSA-N
4.4 Canonical SMILES
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C
4.5 Isomeric SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CO)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)
