3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.4837 1.0232 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -2.1654 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 1.7567 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 -0.7239 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -1.3402 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 -3.0134 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 1.6415 -0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1863 0.7053 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3108 1.3174 0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6949 -0.1478 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4147 1.3659 -0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1179 -0.5639 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6421 3.0395 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 -0.7192 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1574 2.8809 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 2.2866 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 -1.1043 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 0.7285 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 0.5163 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 1.9505 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -1.9195 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 0.9425 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 -0.7013 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 -2.2486 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 0.2557 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -1.1323 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0697 -0.5318 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8878 -2.0245 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3805 -2.0747 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 1.5141 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 1.4292 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -0.1974 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 3.7722 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 3.3930 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8350 -0.8237 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 -1.4499 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 3.3340 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 3.4279 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 3.3160 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 2.2545 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4214 0.4050 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 1.7242 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 0.0514 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 2.1220 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 2.6491 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -1.8955 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -2.7495 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -0.8433 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 0.1854 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -1.5600 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.5788 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 -3.1630 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -2.4149 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 1.0478 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 -1.0306 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 -0.9623 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6946 -1.5426 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8406 -1.6337 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7035 -3.1166 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 51 1 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChI
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
4.3 InChIKey
ITRJWOMZKQRYTA-RFZYENFJSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O
4.5 Isomeric SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[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)
