3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.3512 -2.7171 -0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 -0.0364 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 -0.0765 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 1.0285 -0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3349 -0.1376 0.0691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0650 1.0344 0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6795 -0.2993 -0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1473 -0.3384 0.4852 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6516 -1.4362 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 0.1895 -0.6931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2110 -1.5480 0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3564 2.2472 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 2.2426 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 1.7236 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 0.9742 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -0.1511 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 2.2570 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -1.5387 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -0.4965 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -0.5136 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 -1.4582 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 1.0455 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 -0.1636 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 -1.8312 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 0.9177 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 1.1178 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 -0.2991 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 -1.5122 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -2.3091 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 -0.0643 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -1.7189 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 3.0737 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 2.6180 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 3.1746 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 2.2272 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 2.0697 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 2.1300 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -0.2105 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 0.7405 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -1.0221 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 2.4025 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 3.1274 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -1.5996 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -2.4835 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -0.3934 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 0.2537 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -1.4817 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 -2.2858 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -1.5334 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 -3.4765 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 1.9939 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2949 -1.7050 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -2.5740 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 -2.1854 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
4.3 InChIKey
BFZHCUBIASXHPK-QJSKAATBSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C
4.5 Isomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)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)
