3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.7282 -0.7266 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 -1.0422 1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0323 0.1594 -1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -0.3723 0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4643 0.9372 0.0768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0349 0.7970 0.6104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7086 -0.3032 -0.2092 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5683 -1.4409 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 0.1191 -0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3829 1.9792 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -1.6290 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -0.4971 0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8101 1.5077 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 2.1222 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -0.9105 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 1.9661 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 0.8440 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -1.5023 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 -2.1841 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 0.2653 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 -1.4651 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 1.0556 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -0.0640 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 0.3846 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 1.2147 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 0.5075 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 0.0567 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 -1.1223 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0703 -2.4103 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 2.9818 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 2.0251 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 -2.3157 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -2.1340 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 1.4500 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 2.2394 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 2.8966 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 2.4745 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -1.1096 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 -0.1796 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 1.7568 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 2.9215 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -1.2840 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 -2.5257 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -2.0268 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 -2.9398 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 -2.6536 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 -0.2782 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -2.1228 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -1.8059 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -1.1150 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 2.0276 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 0.4903 -4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 23 2 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 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 13 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 17 1 0 0 0 0
12 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 3 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C21H28O3/c1-3-19-10-8-18-16(17(19)9-11-20(19,23)4-2)6-5-14-13-15(22)7-12-21(14,18)24/h2,13,16-18,23-24H,3,5-12H2,1H3/t16-,17-,18-,19-,20-,21+/m0/s1
4.3 InChIKey
ZMTZYQYDIREIIA-HXIANDDZSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34O
4.5 Isomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O
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)
