3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.4155 0.0317 -1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 -1.0641 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 0.3500 -0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1779 0.7637 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3372 -0.0442 -0.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2296 1.2409 -0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1318 1.6817 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 1.0457 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -0.7023 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9801 0.0778 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 1.4997 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 1.7942 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -1.4529 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 -0.7938 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 -0.1197 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 2.0528 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 0.7683 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 -1.2148 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -1.7070 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3228 0.4709 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1072 -1.8709 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -0.8325 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 -1.9752 2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 -0.1119 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 2.0599 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 1.7330 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 2.7037 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 1.8219 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 0.6553 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -1.3754 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 2.3563 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 1.1553 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 1.8728 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 2.7303 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 1.0912 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -2.2035 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 -1.6197 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 -1.5688 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4882 2.7878 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9515 2.4907 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 0.1829 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 -0.7660 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -2.0115 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -1.7154 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 1.1463 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -2.4453 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 -2.5527 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7505 -2.1716 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 -2.0016 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 41 1 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 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1
4.3 InChIKey
VWAUPFMBXBWEQY-ANULTFPQSA-N
4.4 Canonical SMILES
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O
4.5 Isomeric SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC=C)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)
