3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.2449 0.3047 -1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 -2.4664 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4133 0.4316 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8717 -2.1087 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 -0.3208 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 1.2230 -0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9457 0.0536 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3906 1.1106 0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0490 -0.2199 -0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2647 0.5315 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5157 -0.4095 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8444 2.4653 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -1.2384 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 2.0494 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 2.3032 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -1.4033 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 -0.0869 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 0.8718 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 2.1796 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 -1.6050 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 -0.6725 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 -0.1778 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 -1.6632 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 0.8873 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 -0.3661 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 -1.6729 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 1.2096 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 1.1165 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 -0.1630 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 3.3229 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 2.7578 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 -1.2424 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -2.1198 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 2.3206 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 2.6091 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 3.2394 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 2.3742 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -0.2802 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 0.8085 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -0.9257 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 2.2530 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 3.0363 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9330 -1.5350 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -2.5608 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -0.6535 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 0.0777 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -1.6513 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 0.7588 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 -2.4692 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 -1.8623 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 1.8145 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 -2.1902 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -1.9573 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1996 -1.7072 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 16 2 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 54 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
4.2 InChI
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
4.3 InChIKey
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
4.5 Isomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)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)
