3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.5480 0.8280 -0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4023 0.3573 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 0.3767 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4211 -0.9339 0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0724 -0.8932 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6198 -0.0103 0.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7377 0.2615 0.5517 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5196 1.5228 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 -2.0178 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -1.4658 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 1.6086 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 0.7386 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7824 -2.2069 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 0.2967 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -2.1549 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -0.8637 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 2.0228 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 0.0315 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 1.4516 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -0.8251 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 1.4735 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 0.3370 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 0.0651 2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 -1.0843 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -0.7165 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 0.0314 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 1.3410 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 2.5034 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -2.9697 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 -2.1996 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 -1.5001 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 -2.0976 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 1.9873 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 2.3661 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -0.0542 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 0.8591 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 -3.0611 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 -2.3800 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -2.2819 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 -2.9997 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 2.6236 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 2.6770 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 1.8273 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 0.4371 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 2.3580 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 -1.7177 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 2.3837 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3914 0.0950 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6962 -0.5174 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 44 1 0 0 0 0
2 22 1 0 0 0 0
2 49 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 3 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChI
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,6,8,13,17-19,22-23H,3,5,7,9-12H2,1H3/t17-,18-,19+,20+,21+/m1/s1
4.3 InChIKey
VDKWHNVDYOVIIX-MJCUULBUSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
4.5 Isomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)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)
