3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.3951 0.6611 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -0.7871 0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9657 0.2742 -0.6188 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2558 -0.9741 -0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0180 0.3914 -0.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2393 1.6237 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 0.1447 0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1076 -1.9931 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 1.5400 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 0.2168 -0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5264 -1.3885 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 -2.0870 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 -0.0491 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 -0.8803 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 -2.2197 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 1.4973 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 1.8292 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 0.8157 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -0.6631 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 0.6863 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5194 1.3616 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -0.4528 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 -1.2790 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 0.6501 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 1.9588 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 2.4025 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 -2.6314 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -2.6135 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 1.4395 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 2.5017 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -0.1295 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -1.8204 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -1.6489 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -3.0483 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -1.8768 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -0.1395 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -0.9840 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 0.7465 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 -2.5845 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 -2.9685 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 2.3537 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 1.3434 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 2.0162 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 2.7501 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2010 1.5987 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6393 -1.4861 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0451 0.8320 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 0.7100 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 1.8459 3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 11 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 14 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 3 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
4.2 InChI
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
4.3 InChIKey
YNVGQYHLRCDXFQ-XGXHKTLJSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=CCCCC34
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
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)
