3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 70 0 1 0 0 0 0 0999 V2000
1.0444 1.7831 -1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 2.1158 -1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -2.0293 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 1.4257 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 2.0164 2.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 -3.9851 -0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 3.6518 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7280 -2.0025 1.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 -0.0898 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0563 0.9646 -0.8907 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7400 -0.3940 -1.0927 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1735 1.4720 -0.6922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6284 1.9731 0.6319 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1750 1.4958 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 0.9782 -1.5825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6774 -0.7494 0.6451 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2527 -0.2083 -1.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0931 -1.5131 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2636 0.2301 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -0.5984 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -1.5520 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 1.4490 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 -1.9663 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 2.3219 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 0.1063 0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3836 -0.3358 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 -0.4752 3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6887 0.7225 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 -2.7637 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 2.5228 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 -0.9214 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5071 -2.0399 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 -0.9349 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7040 -2.6698 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 -0.5881 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 3.0693 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 0.7480 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 2.3605 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 0.8604 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 -1.1596 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -1.3832 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 -2.4778 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -0.1842 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2077 -0.3327 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -1.8311 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 -2.3720 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 -2.6411 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -1.6826 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6809 2.4524 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 3.1396 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 0.1401 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 1.7576 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 0.5132 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -0.3958 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -1.2450 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 0.1960 3.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -1.3515 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -0.8020 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 0.9797 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 -0.0389 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 1.6142 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 -2.3555 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 -0.2986 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -3.5550 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 52 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 22 2 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 30 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(furan-3-yl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
4.2 InChI
InChI=1S/C26H30O8/c1-22(2)16-8-18(27)32-12-24(16)15-4-6-23(3)17(9-19(28)33-21(23)13-5-7-31-11-13)25(15)10-14(20(22)29)26(24,30)34-25/h5,7,11,14-17,21,30H,4,6,8-10,12H2,1-3H3/t14-,15+,16-,17+,21-,23+,24+,25+,26-/m0/s1
4.3 InChIKey
VIOKSDWKSSMHBF-MQELVVIJSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)OCC23C4CCC5(C(C46CC(C1=O)C3(O6)O)CC(=O)OC5C7=COC=C7)C)C
4.5 Isomeric SMILES
C[C@@]12CC[C@H]3[C@@]4([C@@H]1CC(=O)O[C@H]2C5=COC=C5)C[C@H]6C(=O)C([C@H]7[C@@]3([C@]6(O4)O)COC(=O)C7)(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)
