3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-1.5955 1.7053 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 -2.2426 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 0.0797 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 1.4731 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 0.5969 -0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6230 0.7784 0.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5009 -0.7470 0.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5499 -0.4438 0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0004 -0.2336 0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6012 1.1019 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6832 -0.8543 -0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5012 -1.9304 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -1.7193 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 0.6296 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 2.0908 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 2.2980 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 -0.3244 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 -1.3953 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -0.7831 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 1.0222 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -0.1874 2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 -1.4697 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 -0.1540 -1.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9821 -0.1278 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 -0.6785 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 1.1761 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9967 0.3392 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 0.8940 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -0.5621 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5366 1.3043 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -2.1075 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -2.8598 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -1.6895 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -2.6003 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 0.2903 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 1.6398 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 2.9458 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 2.1147 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 3.2060 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 2.4921 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 0.1859 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 -1.1292 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -2.3621 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 -1.2707 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 0.0134 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -1.7363 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -0.6662 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 0.9403 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 1.9585 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 0.5518 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -1.1592 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 0.0662 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0377 -2.2723 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -1.7378 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -0.2195 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 1.7699 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -2.6547 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 -1.6842 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 1.9886 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5094 0.9075 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 0.4143 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 56 1 0 0 0 0
2 11 1 0 0 0 0
2 57 1 0 0 0 0
3 23 1 0 0 0 0
3 60 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
4.2 InChI
InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1
4.3 InChIKey
AEAPORIZZWBIEX-DTBDINHYSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CCC4(C5=COC=C5)O)O)C)O
4.5 Isomeric SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(C5=COC=C5)O)O)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)
