3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
4.0232 2.6460 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1590 -3.1340 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 -0.5513 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 -2.2780 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 0.2325 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 0.8149 -0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4156 -0.4201 -0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4245 0.3703 -1.4479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4243 -0.8829 -1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5412 0.2593 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5694 1.8132 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -1.4561 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 -0.5061 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8201 1.5546 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4346 -1.9305 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 1.4997 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 1.5057 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.1327 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 0.8795 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 -1.5706 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -1.5703 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7297 1.7314 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 1.2651 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7808 -0.5692 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -1.2864 0.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4465 0.0840 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 1.5297 2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 2.5257 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 -1.4235 2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 0.0787 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 0.5161 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 1.6007 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 2.8540 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 -2.3323 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -1.0840 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -0.5178 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 1.4948 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 2.4370 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 1.2827 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.8505 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 2.3871 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 1.8811 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -1.9881 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -1.5437 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -0.4720 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -1.7830 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -2.5376 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 -0.9450 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -2.5702 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2218 -1.6168 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 2.7075 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -1.3172 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 3.4434 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 1.7425 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 2.3892 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 0.6767 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 2.7104 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 2.4190 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 3.4266 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0940 -2.1965 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 -0.7992 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8430 -1.9078 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5306 -2.1161 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 53 1 0 0 0 0
2 15 2 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 63 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
4.2 InChI
InChI=1S/C24H34O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19,26-27H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,22+,23-,24+/m1/s1
4.3 InChIKey
DBGQLXXAKKEGFX-KFUQAJKQSA-N
4.4 Canonical SMILES
CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O
4.5 Isomeric SMILES
CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O
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)
