3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.2194 -0.5765 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.0276 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 -2.8314 -0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 1.6942 2.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 0.8077 -1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 0.6466 -0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9106 -0.6209 -0.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4424 0.3691 -0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4701 -0.4435 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -1.4831 0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6448 1.9069 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -0.8228 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.9811 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8783 0.8012 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 0.7036 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 1.6334 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 2.0568 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 1.3136 -0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1292 -1.6806 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0677 -0.3362 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 0.3044 0.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2941 -0.8267 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 1.0093 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6597 -0.2415 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8707 -1.3750 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -1.0544 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -2.3291 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 1.9046 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 2.8081 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -2.5694 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9611 0.9656 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 0.6376 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 2.1478 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 2.3378 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 2.2978 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 2.9092 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 2.2419 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 -2.6004 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 -1.8050 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 -1.5873 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 -1.2443 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 -0.2020 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 0.5106 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -1.6821 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 0.7502 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 -3.5525 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 1.8791 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 0.3363 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 1.3622 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 0.3537 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 1.4951 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8861 -1.6868 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -2.0102 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 45 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 22 2 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 44 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2R,4S,5R,8S,9S,10S)-5-ethenyl-2,4,8-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-15-one
4.2 InChI
InChI=1S/C20H28O5/c1-5-18(4)9-11-13(22)14-15-17(2,3)7-6-8-19(15,16(23)25-14)20(11,24)10-12(18)21/h5,9,12-15,21-22,24H,1,6-8,10H2,2-4H3/t12-,13-,14+,15-,18+,19-,20+/m0/s1
4.3 InChIKey
GMBCLCQVLOXAGM-JFNPQPDZSA-N
4.4 Canonical SMILES
C[C@]1(C=C2[C@@H]([C@@H]3[C@@H]4[C@@]([C@]2(C[C@@H]1O)O)(CCCC4(C)C)C(=O)O3)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)
