3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-11.8903 -0.3170 0.0621 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 -4.8342 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 5.9561 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -1.9783 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7882 -2.4961 -0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4022 -0.4989 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8794 0.3342 -0.7004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2672 -1.7107 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 -3.9737 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8869 -3.0139 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 0.0283 1.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2447 -0.1895 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 -4.3421 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 -2.3918 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 1.8324 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 1.4641 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 -0.0432 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 2.3506 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 0.0081 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 2.7419 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 3.7383 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -0.0846 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 4.1181 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 4.6165 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 -0.0595 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 -0.1898 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5312 -0.1582 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 -0.2629 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0450 -0.2494 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2096 -0.3946 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -2.0772 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -0.3649 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 0.1787 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -1.9299 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 -2.0221 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 -4.0797 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 -2.8036 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7936 -3.0493 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 -0.5810 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.0892 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 0.2914 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 -4.8884 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 -4.9935 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -2.9526 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 -1.3616 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 -2.7944 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 1.4195 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 1.9354 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -0.9790 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 0.7642 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 -5.7440 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 0.9352 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -0.8170 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 2.3981 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 4.1284 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -1.0107 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 0.7498 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 4.7939 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 0.8767 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 -0.8802 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -1.1277 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 0.6241 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 6.1223 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5828 -0.9821 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6199 0.7723 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6734 0.5707 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6204 -1.1890 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0660 -1.0644 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1377 0.6868 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2386 0.4172 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1932 -1.3561 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 51 1 0 0 0 0
3 24 1 0 0 0 0
3 63 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 2 0 0 0 0
20 54 1 0 0 0 0
21 24 2 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(7R,8R,9S,13S,14S,17S)-7-(9-bromononyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChI
InChI=1S/C27H41BrO2/c1-27-15-14-23-22-11-10-21(29)18-20(22)17-19(26(23)24(27)12-13-25(27)30)9-7-5-3-2-4-6-8-16-28/h10-11,18-19,23-26,29-30H,2-9,12-17H2,1H3/t19-,23-,24+,25+,26-,27+/m1/s1
4.3 InChIKey
ILWDBZWOZQESSY-NJGGNICLSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCBr
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCBr
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)
