3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
2.6536 -0.6367 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 2.3024 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 2.1151 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 1.9341 -2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7393 -2.3135 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 -0.6481 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 1.1066 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1703 0.2422 1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3434 0.5033 1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9179 0.1921 -0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3892 0.6397 0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4015 0.7547 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 0.3259 -0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1299 0.9198 -1.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9602 0.4339 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 0.5235 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 -0.3750 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 2.6318 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1190 -0.4618 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 -0.2058 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -0.2648 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9971 1.7826 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 1.5416 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4570 -0.5668 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1481 -1.3146 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8362 -1.4870 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 1.7008 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 -1.1715 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -2.5163 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 -3.1614 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -4.5267 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -0.8181 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 1.5488 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 -0.8783 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 -0.2865 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 1.3822 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 0.4967 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 -0.3990 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 1.3533 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 1.3899 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -0.3663 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.1167 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -1.4307 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 2.9423 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 3.2165 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 2.9597 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 0.8128 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9794 -0.8771 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -1.2006 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 0.4166 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 2.3299 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 2.3431 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 1.8212 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6938 -1.0631 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0603 0.3439 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 2.6909 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5558 -1.8614 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 2.5575 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 0.8050 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -3.1647 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -2.3704 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 1.1330 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1613 -2.5129 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 -3.2692 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 -4.9695 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 -5.2085 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 -4.4483 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 62 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 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
4.2 InChI
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
4.3 InChIKey
BMCQMVFGOVHVNG-TUFAYURCSA-N
4.4 Canonical SMILES
CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO
4.5 Isomeric SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
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)
