3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.2292 0.7729 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8573 -0.4186 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7318 0.4614 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 0.3524 0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0459 -0.9039 -0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4276 -0.8790 0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1079 0.3544 -0.5806 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2170 -0.0071 -0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1737 1.5746 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 -2.0528 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 1.6642 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 -1.5021 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -2.1466 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 0.5663 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 0.3893 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 -2.1198 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 -0.7948 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 1.5754 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6815 -0.7532 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 0.4626 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 1.6008 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 0.4379 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4775 1.3656 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.9330 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 -0.7968 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 0.2212 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 0.1264 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 1.5194 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 2.4981 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -2.9549 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 -2.3166 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 1.9484 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 2.4899 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 -1.6689 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -2.0337 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -3.0463 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -2.2207 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 1.4730 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 0.6857 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -0.2644 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5601 -2.3459 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -2.9136 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 2.5045 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 -1.6623 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 2.5382 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3711 1.2373 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 2.4039 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 1.1049 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0582 1.3681 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 49 1 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 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 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
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 18 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 19 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChI
InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
4.3 InChIKey
QAHOQNJVHDHYRN-SLHNCBLASA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
4.5 Isomeric SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)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)
