3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.7367 1.1294 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 0.4416 -0.2970 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3608 -0.7968 0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7974 -0.6994 -0.2902 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9391 0.4101 0.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5033 0.5781 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5560 -0.9483 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2939 1.7821 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -2.1065 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 1.7777 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -2.1650 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -1.8162 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 1.5521 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 0.2811 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 -1.2143 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 0.5956 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -1.0657 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 0.7191 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 1.3582 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 0.1872 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 0.3541 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 -0.7853 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 -0.6538 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 -0.9770 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 2.0306 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 2.5982 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -2.9623 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 -2.2204 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 1.7581 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 2.7157 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -3.0846 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 -2.2370 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -2.7379 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 -2.0590 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 1.6482 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5167 2.5115 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -1.4468 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 -1.5421 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -0.1649 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 1.5725 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1085 0.5490 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 -1.3182 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 -1.8905 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -0.0998 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 1.6428 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 0.7573 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8438 2.2206 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 0.1271 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
4.2 InChI
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
4.3 InChIKey
ISJVDMWNISUFRJ-HKQXQEGQSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4C3(CC=CC4)C
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)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)
