3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.8475 1.2322 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 -0.7372 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 -0.5909 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 0.8250 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4953 -0.4604 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2032 0.5544 -0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4756 -0.4118 0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9305 -0.7217 -0.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8479 -1.3933 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3716 -1.6866 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 0.1499 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7483 0.5903 -0.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5057 1.7732 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.8505 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 1.4128 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 1.5611 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 -1.2317 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -1.6907 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1731 0.3078 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 -1.9982 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8494 -0.7300 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -2.4687 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9967 0.5468 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 2.4481 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 0.8692 2.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 1.2739 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 0.0778 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 0.1053 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 -1.2107 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -0.9053 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 -2.3323 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3010 -2.3499 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 -2.2479 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 2.8219 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 1.6307 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 2.4952 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 2.4128 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 2.2569 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 1.2174 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 2.4974 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 1.0885 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -1.5310 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -0.6104 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 -1.2666 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -2.6422 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -0.1311 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 1.1788 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 -2.5877 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -2.5803 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 -2.3598 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 -3.3190 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 -2.7842 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -0.2331 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 3.2254 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 2.3380 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 2.8553 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1662 1.1551 3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 53 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 3 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5R,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-5-methoxy-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C22H32O3/c1-4-20-11-8-17-16(18(20)10-13-22(20,24)5-2)9-12-21(25-3)14-15(23)6-7-19(17)21/h2,16-19,24H,4,6-14H2,1,3H3/t16-,17+,18+,19-,20+,21-,22+/m1/s1
4.3 InChIKey
FOJSXAOBPRABPZ-WIJSBRJSSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4(C3CCC(=O)C4)OC
4.5 Isomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@]4([C@@H]3CCC(=O)C4)OC
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)
