3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-1.2719 -4.0395 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 -0.8460 2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7075 0.9888 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3975 2.1192 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -1.0933 -1.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8322 -2.0918 -1.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1472 -1.7307 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2270 -3.4695 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -3.2165 -0.5072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3687 0.2259 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 -1.6711 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 -0.1919 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5291 -1.1690 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 0.6467 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -0.6134 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 0.2226 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 -0.0482 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0170 0.9678 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4360 1.4376 1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3613 0.5637 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 2.3544 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8641 1.9832 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5159 1.3114 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 2.4082 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 2.4515 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 2.5000 -3.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -0.9917 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -2.0307 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -1.6025 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -4.1047 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -3.9918 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 -3.4702 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 0.7960 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 0.8376 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -2.1660 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -1.9217 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -1.2179 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 1.7031 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 -3.8274 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 -0.5659 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -0.8559 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 0.4564 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 -0.1520 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 2.0505 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 0.7732 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 1.4883 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 0.7707 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5295 -0.5077 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 2.0355 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 3.3703 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 -1.7543 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8510 3.0362 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 1.9013 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4143 1.4293 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4508 1.4792 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 1.6622 -3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 3.4289 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0450 2.4471 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 25 3 0 0 0 0
25 26 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
4.2 InChI
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
4.3 InChIKey
HIFJCPQKFCZDDL-ACWOEMLNSA-N
4.4 Canonical SMILES
CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O
4.5 Isomeric SMILES
CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
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)
