3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
0.7157 3.9369 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9843 -4.4999 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 3.6709 2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 1.9947 -0.5638 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8210 2.0171 -0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8307 0.5932 -0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5826 -0.3471 0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5839 1.1423 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 3.5291 -0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4935 3.1220 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 -0.2891 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -1.8015 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4738 4.1832 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 0.5917 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 1.5350 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -0.8154 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4752 -1.8156 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 -2.6922 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 -4.0156 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 -2.6784 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0934 -3.7737 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 3.9655 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 4.4128 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 3.4596 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7223 2.0585 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 1.1012 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 -0.2764 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 -1.1998 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 -2.6053 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 -3.5830 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6758 -4.9837 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4003 -5.9370 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 2.3131 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 0.2115 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 0.0289 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 1.5763 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 1.0984 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 3.8274 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 3.5251 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 2.7832 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 -0.8151 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 -0.8226 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -2.2139 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 4.5079 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 5.0762 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 1.2501 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9164 0.9811 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 0.5054 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 1.5678 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 2.1547 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -1.1394 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8593 -0.7868 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2991 -2.1614 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 -2.8984 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -4.6307 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 -4.5700 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 -2.6545 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 5.4204 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 4.4933 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 3.8753 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 3.3874 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 2.1407 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 1.6192 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 0.9848 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5560 1.5504 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 -0.1676 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 -0.7267 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 -1.2839 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5640 -0.7510 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2590 -2.5196 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -3.0383 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0921 -3.6499 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5745 -3.1772 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 -4.9356 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 -5.3772 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8679 -6.0321 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 -5.5862 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4697 -6.9319 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
4.2 InChI
InChI=1S/C29H46O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h20,23-27H,3-19H2,1-2H3/t23-,24+,25+,26-,27-,29-/m0/s1
4.3 InChIKey
GRAAWEGTURLYKP-MVTMSODMSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C
4.5 Isomeric SMILES
CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)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)
