3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.7459 -2.9249 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 0.0971 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0297 0.6333 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 0.2845 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5352 -0.8635 -0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1280 -0.8306 0.1583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5492 0.5279 -0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7438 -0.0844 -0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7983 1.6050 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 0.6435 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3597 1.7443 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -2.1049 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 -1.6216 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 -2.0030 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 0.2958 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -0.5935 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 1.8952 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -1.9243 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 0.7652 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9686 0.5877 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 1.9304 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 -0.6066 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 0.6555 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3618 1.8915 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -0.7559 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 -0.9262 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 0.5311 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 0.1659 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 1.6639 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3872 2.4608 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.9118 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 2.6548 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -2.9294 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 -2.4647 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 -1.9832 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -2.0427 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -2.9468 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -2.0422 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 0.3653 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -0.6023 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 1.1590 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 1.9205 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 2.8158 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -0.0475 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 1.7105 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 0.7317 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 2.7665 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 2.0774 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -1.5172 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4760 1.7556 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 2.6559 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3208 2.2225 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 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 9 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 10 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
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
4.2 InChI
InChI=1S/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1
4.3 InChIKey
LASCNIPXMJNRGS-HGUQNLGYSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C
4.5 Isomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=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)
