3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-6.2305 0.9697 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8913 -0.9917 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 1.8325 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 0.3465 -0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0126 -1.0234 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4370 -1.2303 0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4047 -0.1284 0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9960 0.6428 0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4828 1.5060 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 1.1714 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 -2.1546 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 -2.5411 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 -0.6040 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 1.7917 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 -0.7806 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -1.8328 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 0.0255 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 1.0692 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 -2.1220 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 -0.4056 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 2.0079 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8469 0.7202 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9723 -0.0792 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 -0.6097 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 1.1380 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0676 -0.0876 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 0.0753 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2908 1.2816 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2607 0.0125 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 0.2407 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -1.0332 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4141 -1.1777 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 1.8188 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 2.3825 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 1.0864 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 2.0180 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 -3.0600 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 -2.3982 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -3.3437 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 -2.8628 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 1.5800 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 2.7373 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 -2.6755 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 -0.8835 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0721 0.8361 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 0.2578 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 0.3356 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 2.0364 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 1.1825 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -2.8408 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 -1.3415 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -0.1863 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 2.3942 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 2.7855 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 0.4394 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 -1.5505 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 1.6224 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8100 -0.3207 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1948 1.8554 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8069 0.9357 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 -0.0169 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9263 -0.8358 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 25 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 27 2 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChI
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
4.3 InChIKey
UVIQSJCZCSLXRZ-UBUQANBQSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
4.5 Isomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)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)
