3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.4372 -0.2001 -1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3533 -0.1867 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 -0.2803 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1622 -0.2279 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2919 0.9592 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1132 0.9587 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8374 -0.3672 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4937 0.1272 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3121 -0.4461 0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4661 -1.5200 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 -1.6152 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 2.1718 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 1.6596 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 2.1648 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -0.2655 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0581 0.8502 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 2.1449 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 -1.6598 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 -0.6307 2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -0.6196 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 -1.6393 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 0.8898 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 -0.3443 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -1.9235 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 0.8817 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 1.0283 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 -0.3495 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -1.5743 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -2.3999 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 -1.7847 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -2.5103 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 3.0089 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 2.5272 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 1.9624 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 2.1315 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 3.0981 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 2.1718 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9446 -1.1514 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 -0.3143 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 0.6110 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 2.2827 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 3.0069 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -1.6744 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 -2.6040 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -1.6159 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -0.5478 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 0.1199 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 0.2104 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 -2.4639 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 -1.7605 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 1.8268 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 -1.7357 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -2.5391 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 -2.4818 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 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 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 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 49 1 0 0 0 0
21 50 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
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
4.3 InChIKey
DBPWSSGDRRHUNT-CEGNMAFCSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
4.5 Isomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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)
