3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.5279 1.1290 1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -0.5394 -1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 -2.9588 0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 2.9601 0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -0.6150 0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7382 0.5334 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5176 -0.6129 -0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2995 0.5941 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 1.8674 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7144 -1.9680 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1100 1.6734 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1507 0.6692 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -0.2331 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 -0.8223 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 -1.8195 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 -1.8961 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 -1.6162 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 0.7914 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 -0.3247 0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8484 1.5250 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 1.1367 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 -0.6380 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5662 0.1303 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 1.0342 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 0.3133 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 2.6455 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 2.2492 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -2.3171 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -0.8682 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -0.3522 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -1.0990 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 -0.8286 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 -1.9827 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 -2.7340 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 -2.8706 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -1.7463 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 -1.6030 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4280 -2.4971 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 1.7112 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 1.5180 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 1.2079 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 2.5622 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 0.4618 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 1.2745 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 2.1092 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 -1.3753 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 -3.8007 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 3.6263 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 -1.4361 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6560 0.2403 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 -0.9646 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 -0.3478 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 1.2891 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4345 1.5297 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 46 1 0 0 0 0
3 10 1 0 0 0 0
3 47 1 0 0 0 0
4 11 1 0 0 0 0
4 48 1 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 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 18 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 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 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2S,5R,8S,10S,14R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-6-ene-2,8,14-triol
4.2 InChI
InChI=1S/C20H30O4/c1-5-17(4)8-9-19(22)14(10-17)20(23)11-13-16(2,3)7-6-15(21)18(13,19)12-24-20/h5,10,13,15,21-23H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18+,19+,20-/m0/s1
4.3 InChIKey
FNUBWHKNLAHVEZ-UEKXCGIHSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@]2(C(=C1)[C@@]3(C[C@@H]4[C@]2(CO3)[C@@H](CCC4(C)C)O)O)O)C=C
4.5 Isomeric SMILES
-
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)
