3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
1.8077 -1.7299 0.3955 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 -1.0463 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 1.9809 1.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 1.5059 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9170 0.9900 2.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 -1.0859 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 -1.9774 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 0.8229 0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3033 0.1995 -1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1846 0.5890 -1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8621 0.1292 0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5386 0.2888 -0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1404 0.5486 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 0.3162 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 0.2818 -1.8097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0136 0.5955 1.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4034 0.5491 0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9327 0.0615 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 2.3779 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 0.4155 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 0.0101 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 0.9778 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 1.2602 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 2.0800 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 0.0258 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 -0.8013 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 0.9842 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -0.7807 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 -1.6130 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 -1.2439 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 -3.0082 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 -3.7039 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -0.8961 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 1.6799 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 1.5912 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8883 -0.0821 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -0.7626 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 0.7912 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -0.7210 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3680 0.0751 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 0.4933 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -1.0248 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 2.7836 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 2.7873 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 2.8137 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5433 1.4948 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 -0.0648 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 0.9451 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 2.2895 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.2824 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 2.5235 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 2.3147 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 2.6202 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 0.3479 2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 2.1986 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -1.1715 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 1.8827 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 0.1004 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6225 -1.1092 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -3.5894 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -2.9388 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 0.1483 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 -3.7931 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2940 -4.7095 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -3.1454 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 62 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 2 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 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChI
InChI=1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
4.3 InChIKey
OHYGPBKGZGRQKT-XGQKBEPLSA-N
4.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)C(=O)CO
4.5 Isomeric SMILES
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)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)
