3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-2.2677 2.0630 -0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 0.6132 -1.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 3.1546 -0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2614 -1.9868 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 -3.5597 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 1.4106 -0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 4.1902 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -3.8101 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 -0.5970 0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3978 0.8473 0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3453 -1.0830 -0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4009 0.0111 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8131 1.3455 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 1.8891 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0290 1.3584 -0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0940 -1.6404 0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6984 -0.2061 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8567 0.1985 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 -2.4813 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 -1.1455 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -0.5142 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -1.4593 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 2.5263 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 1.8546 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -2.4764 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 1.1373 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 -1.9544 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 -3.2323 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 4.0974 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -2.9108 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3414 5.0273 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -2.6672 -2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -1.1643 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 0.1086 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 2.0719 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 1.3652 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -2.5565 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 -0.2793 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 0.4983 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.0513 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -2.7851 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 -3.2456 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2519 -1.8534 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -1.0583 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 -1.3502 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 -0.5640 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 0.3925 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 2.3098 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8412 3.4553 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 2.7386 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 1.0699 2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 2.3180 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 2.6185 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 1.4706 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 -1.4569 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1756 -4.0012 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 4.4670 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 5.5335 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 5.7818 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -1.6749 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.7604 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 -3.4137 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 54 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 26 2 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
19 42 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
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,8S,11R,12S,13R,17S,18S,19R)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
4.2 InChI
InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1
4.3 InChIKey
QAYOIGPJKWWLOT-WXRFRXGMSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H]([C@@H]2OC(=O)C)OC5=O)C)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)
