3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-6.8544 -2.4311 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 1.1660 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0769 0.6383 0.9434 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4432 0.8191 0.8794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9907 0.0441 -0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2628 0.8877 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3058 0.3455 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 1.2733 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 0.1343 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2252 0.4150 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 1.3192 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 0.3122 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 1.5451 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5740 2.6747 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 -0.2106 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 0.4649 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -0.8820 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 1.5497 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 1.1923 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 1.1345 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 -1.1726 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 -1.0458 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9291 -1.6377 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -0.3026 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 -0.5915 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -2.0874 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -2.6934 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9624 -2.8614 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -0.4470 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 1.8850 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -1.0173 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 -0.2021 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.7062 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 0.6871 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 0.6870 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 2.2846 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 1.4198 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -0.2666 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 2.3316 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 0.6401 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 0.8736 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -0.7412 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 2.6378 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 3.3068 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 2.9922 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 2.9310 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.5304 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 0.0655 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4845 -1.8329 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 -0.5242 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 2.3271 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 1.7909 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 1.6430 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 1.7017 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 1.6144 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 0.0683 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 1.3335 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 1.7298 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 -1.9671 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1010 -0.2923 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 -1.2757 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 -0.8202 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 -0.7058 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 -0.2073 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -0.0395 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9144 -2.1818 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.7762 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2281 -3.7042 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3785 -2.0956 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 -2.9136 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -3.8920 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9513 -2.4084 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 20 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 16 1 0 0 0 0
15 22 2 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChIKey
NYOXRYYXRWJDKP-GYKMGIIDSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
4.5 Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
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)
