3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-0.2949 -0.1835 1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -0.4700 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 2.5211 0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 2.4407 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -1.2430 2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 2.7685 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 0.1032 0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1822 -1.0738 0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9016 0.1769 0.3801 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3411 0.2862 -0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3115 -0.8732 -0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1735 -0.8321 -0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5000 -2.1609 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -2.2438 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 0.4993 -0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4436 1.6019 0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3179 -1.5463 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -0.7945 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 -2.0842 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 1.0444 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 1.7149 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 0.5688 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 -1.9951 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0433 -0.7483 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 0.8174 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 1.7056 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 0.5434 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 0.4281 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 -1.9949 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -3.1373 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -2.6274 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 -2.9815 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 0.5578 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 1.9090 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6433 -0.8097 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -2.4367 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -1.8159 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 -2.2635 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 -2.9724 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 0.8930 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 0.7581 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 -1.1349 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -2.0220 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 -2.8812 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1279 -0.7430 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -0.8173 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 3.4168 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 1.7653 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9791 0.8626 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 0.0293 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 2.6982 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 1.6080 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 1.6816 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 2.8953 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 20 1 0 0 0 0
4 54 1 0 0 0 0
5 18 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 20 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 33 1 0 0 0 0
16 21 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
17 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2R,4S,9R,10S,13R,14S,15S)-2,10-dihydroxy-14-(hydroxymethyl)-5,5,13-trimethyl-16-oxapentacyclo[7.6.2.01,10.04,9.013,15]heptadecane-3,17-dione
4.2 InChI
InChI=1S/C20H28O6/c1-16(2)5-4-6-18-13(16)11(22)14(23)20(26-15(18)24)12-10(9-21)17(12,3)7-8-19(18,20)25/h10,12-14,21,23,25H,4-9H2,1-3H3/t10-,12-,13-,14-,17+,18-,19-,20-/m0/s1
4.3 InChIKey
GKARPIJLSMMCSR-ZSPSABHSSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@]3([C@@]45CCCC([C@@H]4C(=O)[C@@H]([C@]3([C@H]1[C@@H]2CO)OC5=O)O)(C)C)O
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)
