3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-7.0864 0.7998 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 1.9037 0.3807 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3732 0.2834 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8547 -1.1051 0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6135 -1.2536 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5373 -0.1634 0.5067 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8736 0.5189 0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4103 1.4465 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 1.1648 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -2.2228 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -2.5659 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -0.7348 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 1.7059 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 -0.7599 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 -1.9375 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 -0.1022 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 0.8544 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -2.1002 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 -0.5739 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 1.8802 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 0.5943 -0.8199 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1265 -0.0144 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 -0.4702 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3896 1.1718 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2674 0.2552 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4278 1.4251 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 0.2429 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -1.1816 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 -1.1354 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 1.6951 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 2.3502 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2129 1.1475 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 2.0053 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -3.1575 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -2.3982 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 -3.3334 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 -2.9519 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 1.5622 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 2.6467 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8318 -2.7846 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -1.0323 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 0.7020 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 0.0839 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 0.0944 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 1.8210 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 0.9223 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -2.7874 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -1.4851 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5506 -0.4279 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 2.2012 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2839 2.6918 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 0.3589 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3574 1.5352 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -1.3824 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 1.5983 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0298 -0.0827 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 2.0279 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 53 1 0 0 0 0
2 24 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChI
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
4.3 InChIKey
GZOSMCIZMLWJML-VJLLXTKPSA-N
4.4 Canonical SMILES
CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)O
4.5 Isomeric SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O
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)
