3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.7935 1.4098 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9042 -1.2059 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0944 -0.0318 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 0.7330 -0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7526 -0.5407 0.4923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2979 -0.7018 0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5204 0.5140 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8256 0.5624 0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6340 1.9456 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -1.6394 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 -0.9432 0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1252 1.8592 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -1.9935 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 0.8029 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 0.3720 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7324 -2.1596 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 -0.9014 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.4863 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -1.0206 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 1.3527 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 0.1002 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 -0.4579 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -0.7283 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 0.4885 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 0.7860 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 2.0092 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 2.8776 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -2.0456 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -2.4716 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 -1.3166 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 2.0326 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 2.6928 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -2.8681 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -1.9695 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 0.8325 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -0.0496 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 1.7080 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 -2.4781 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 -2.9599 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 1.1502 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 -2.1689 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 2.4820 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -2.0000 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 2.2381 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5115 0.8462 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
4.2 InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
4.3 InChIKey
PROQIPRRNZUXQM-ZMSHIADSSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)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)
