3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.5587 -0.1181 -1.8945 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -0.1462 -1.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 -2.1529 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -1.6007 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6851 -0.6521 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4614 0.0717 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -0.3022 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9006 0.9571 -0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5031 0.8899 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3044 -0.3567 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0834 0.1130 -0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8356 2.0961 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 -1.5176 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 1.6536 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4449 -1.6658 0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7554 -0.4217 0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2734 2.2116 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -0.5391 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 2.1470 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 0.9400 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -0.7107 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3459 2.1276 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 -0.6906 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -1.5559 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 1.0883 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 -0.3841 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 -1.4091 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3727 -0.0724 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 1.0583 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 0.7732 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 2.2161 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 3.0536 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -1.4333 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -2.4332 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 2.1523 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 -2.4596 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7334 3.0291 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 2.4806 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 0.1090 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -1.5775 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -0.3541 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 2.1144 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 3.0773 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 1.5321 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 3.1667 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 2.1253 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 -0.0777 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -1.7380 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -0.4760 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -1.1042 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 -2.5657 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -2.9961 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 2.0644 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6261 -1.0459 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6185 0.6379 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 -2.2616 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 -0.0176 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 50 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 57 1 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 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 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 22 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
4.3 InChIKey
NBMKJKDGKREAPL-DVTGEIKXSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
4.5 Isomeric SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)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)
