3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-4.9547 -1.1933 -2.7733 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 1.1591 -0.1617 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 0.7108 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -1.1618 -2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -1.9898 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 0.5623 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6117 2.4355 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 -1.0698 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0996 -0.5239 1.0527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4029 -0.8477 0.9963 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3316 -0.6751 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0165 -0.2018 -0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9091 -1.0354 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -0.8520 1.7921 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3243 -0.3885 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 -0.4328 -0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1221 -0.3483 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 -0.6500 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 -2.6103 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 -0.5848 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.0243 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 -1.3382 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 -1.9933 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -1.9152 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1357 0.3530 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 0.9472 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 -1.1480 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 1.1970 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 1.2739 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 1.6154 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 2.6587 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 3.2729 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2514 4.7499 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 0.5745 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 -1.9352 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 -2.0829 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -0.4587 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 0.0668 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4661 0.6975 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 -0.7780 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 -0.8637 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 0.7221 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 -2.9665 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -2.9331 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -3.1612 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -1.6593 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -0.1626 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -2.9488 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 -2.1450 3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 -1.7603 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -2.2749 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 -2.0605 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 -2.5844 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 0.1370 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 1.2520 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -1.9449 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 -0.1732 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4697 1.7830 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 3.1881 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 2.7423 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9989 2.7433 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 3.1525 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2310 5.1687 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 5.3112 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 4.9012 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
4.2 InChI
InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1
4.3 InChIKey
FBRAWBYQGRLCEK-AVVSTMBFSA-N
4.4 Canonical SMILES
CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl
4.5 Isomeric SMILES
CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl
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)
