3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
3.8475 1.8240 -0.4353 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 -0.1851 -1.1343 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 -2.4558 1.5275 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 3.6098 -0.6495 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 -0.7630 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 2.7513 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 0.1591 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -1.4342 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4872 -0.2207 -2.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 0.4089 0.7372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1813 -0.7844 0.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2645 -0.3771 1.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7969 0.5685 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4749 -0.3708 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9005 -1.7662 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.3309 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -1.5860 1.4213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8249 1.7563 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3201 0.9403 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1507 -1.6267 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 1.2062 2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 -1.2815 1.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0976 -0.3742 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 -2.8722 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 0.4378 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 1.8144 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 1.7364 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 -0.7387 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 1.3756 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 -1.5048 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5515 0.1137 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 -2.4281 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 2.5151 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -1.7790 -3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -1.2791 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 0.1488 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 -1.5208 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -2.7929 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 0.8275 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 2.2534 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -1.3556 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 2.2250 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 -2.2341 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 -2.2720 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 0.6303 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 2.1154 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 1.5223 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -0.8014 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 -3.2545 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 -2.8583 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -3.6593 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 1.8220 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 1.4588 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 2.8623 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 2.6898 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 3.4929 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 -1.6782 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 2.0004 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 -3.3337 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3274 -2.7446 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 1.7893 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3769 2.8267 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 -1.4750 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 -2.4758 -4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -0.8839 -3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 33 1 0 0 0 0
2 13 1 0 0 0 0
3 22 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 25 2 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 28 2 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChI
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
4.3 InChIKey
WMWTYOKRWGGJOA-CENSZEJFSA-N
4.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF
4.5 Isomeric SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF
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)
