3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-0.8079 -1.5765 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 0.5837 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 -1.2863 2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 3.5681 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 2.8759 -1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3366 0.3696 0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6136 -0.8903 -0.6011 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8621 -0.6879 -0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0985 0.5274 -0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0902 1.2499 0.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3423 0.1929 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8424 -0.2776 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 1.0498 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 -1.9578 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 -1.0127 0.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4864 -1.5432 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 -0.4111 -0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6146 -2.2649 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 0.0271 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -1.6319 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -0.9440 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 2.6271 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 1.3631 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 0.0496 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -0.2160 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 1.0528 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 1.3404 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 -0.9460 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 0.4911 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 1.9763 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 1.2623 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -1.8274 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 -2.8361 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 -1.2752 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 -2.5575 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 -0.9700 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 -0.7296 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 -2.9076 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -2.8513 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 -1.7875 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0668 -2.5271 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 1.6506 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 2.2418 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.1010 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 -0.7168 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 0.8346 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 0.7074 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 4.4768 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 47 1 0 0 0 0
3 21 2 0 0 0 0
4 22 1 0 0 0 0
4 48 1 0 0 0 0
5 22 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
23 42 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
4.2 InChI
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
4.3 InChIKey
RSQSQJNRHICNNH-NFMPGMCNSA-N
4.4 Canonical SMILES
CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O
4.5 Isomeric SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=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)
