3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.9054 0.1612 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 2.5953 -0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 1.5903 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6146 0.7013 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 -0.0358 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 0.2789 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8323 -0.9695 0.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5490 -0.9440 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0211 -0.1099 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3355 0.3163 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7691 -2.1282 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -1.6555 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9470 1.5033 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.3936 -0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3355 -2.2303 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 1.5684 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 0.4849 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -2.1844 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -0.9548 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2086 0.7240 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 -2.1392 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 0.6503 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 1.5347 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 -1.0850 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4956 0.4371 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 1.4094 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 0.0875 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -1.0091 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -0.8993 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 0.2341 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -2.3202 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -3.0554 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 -2.1342 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 1.4627 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 2.4291 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -3.0988 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4047 -2.3850 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2650 1.4989 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 0.3749 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 -0.2234 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -2.1858 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 -3.1017 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2494 -2.0768 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 -1.5858 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 -3.1969 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -0.5429 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 1.6520 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8203 0.5708 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -0.0623 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 2.5421 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 -2.0560 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 1.1160 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5577 -0.5791 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 2.2713 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 0.0503 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 55 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 18 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 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
4.2 InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
4.3 InChIKey
PIDANAQULIKBQS-RNUIGHNZSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CO)O)C)C
4.5 Isomeric SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3C(=O)C[C@@]2([C@]1(C(=O)CO)O)C)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)
