3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-5.0829 0.9127 0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 0.1810 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 -0.8916 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7932 0.4596 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6633 -0.9112 -0.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0796 0.1820 0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1189 1.5458 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 1.5681 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -1.9338 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 -2.2618 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 0.1035 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -1.3918 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 0.8358 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 0.1567 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -2.2155 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 -0.9408 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 1.3912 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 2.0332 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -1.0076 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 1.2916 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 0.2135 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 0.6794 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -1.0209 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 -0.6781 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -0.0679 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 1.3489 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 2.5414 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 1.9564 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 2.2872 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -2.9304 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -2.0157 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -3.0616 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -2.5179 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 -1.7845 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2414 -1.6030 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 0.0133 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 1.0580 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -2.3338 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -3.0783 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 1.6083 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 2.2484 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 1.8242 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 2.9199 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 2.3129 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 -1.8682 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8520 -1.1839 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 2.1501 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 1.7220 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 0.0625 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2639 0.6455 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 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 8 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,13S,14S)-13-ethyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
4.2 InChI
InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1
4.3 InChIKey
PQMRKLSVUBRLLQ-XSYGEPLQSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2=O)CCC4=C3CC=C(C4)OC
4.5 Isomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CC=C(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)
