3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
2.2282 0.5996 2.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 3.2274 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 1.7852 -2.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 2.1622 0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5556 -1.1787 -2.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2558 -2.2522 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0897 -2.0825 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0641 -1.2817 -2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 1.0097 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0081 1.5851 -0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3126 1.5225 0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4248 1.1778 0.3223 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9999 1.2153 -0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0302 1.5615 2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 1.5245 1.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5362 0.9822 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 1.3886 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 -0.2447 -0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7978 -0.5433 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 1.1411 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 3.1426 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5821 1.8201 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1243 2.2782 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 -0.7481 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 -0.0871 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0524 -2.0381 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 -0.4199 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 1.5705 -1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 1.3606 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -1.8081 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 -1.0894 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -3.2998 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 -2.3443 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -0.1033 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -0.5754 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8418 -2.0224 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 -2.4435 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8874 -3.0165 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 -1.6801 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4164 -1.7956 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 2.6142 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 0.0924 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 0.9822 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 2.5952 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 2.5122 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -0.1075 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 1.3554 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -0.9291 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 -0.9158 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -0.8853 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 -1.0786 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 1.9688 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 1.0329 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 3.4902 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 3.5039 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 3.6872 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5945 2.2287 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 2.1681 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 3.2932 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 -0.4295 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2634 0.0302 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 0.8479 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 1.7278 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 2.2798 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 0.5406 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 3.4465 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 -3.5030 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 -4.1815 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 -3.1923 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0654 -2.5584 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4374 -1.5295 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 -3.2341 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4925 -0.7580 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3148 -1.7260 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 0.1276 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4945 -3.4636 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8480 -1.8015 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.4041 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -2.7444 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 -4.0012 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -3.1416 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7487 -2.8362 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1145 -1.1510 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3809 -1.4731 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 62 1 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 17 2 0 0 0 0
4 29 2 0 0 0 0
5 31 1 0 0 0 0
5 74 1 0 0 0 0
6 30 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 39 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 31 2 0 0 0 0
27 61 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 2 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 40 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
4.2 InChI
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
4.3 InChIKey
NDYMQXYDSVBNLL-MUYMLXPFSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O
4.5 Isomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)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)
