3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-4.8794 1.8972 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9614 0.0187 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 0.8340 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6365 -0.4337 -0.0529 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5770 0.7568 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3478 -0.4909 0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1295 -0.4324 0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1347 -1.7441 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -1.7295 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 2.1011 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 1.9414 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 0.9165 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 2.1547 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 -0.1977 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -1.5819 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -0.5703 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -0.6516 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 1.2956 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -1.4687 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 1.0477 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 -1.0224 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -0.1283 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5265 -2.5121 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 0.8692 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 -0.3834 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 0.6711 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -1.9480 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -2.5939 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -1.7613 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -2.6567 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 2.9936 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 2.1407 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 2.7625 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 2.2936 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 2.2602 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 3.0601 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -1.5853 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 -2.5578 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -1.4576 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -0.6368 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 0.2977 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 -1.6665 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2426 -0.5099 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 0.0441 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -2.2504 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 -1.5946 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 2.0197 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 -0.6124 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5188 -2.9437 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 -2.8905 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -2.8713 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
4.2 InChI
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1
4.3 InChIKey
WDXRGPWQVHZTQJ-AUKWTSKRSA-N
4.4 Canonical SMILES
CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
4.5 Isomeric SMILES
C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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)
