3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-4.6738 1.3250 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 -1.4165 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 0.0085 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 0.5490 -0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3750 -0.7854 0.3940 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3174 0.6839 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4574 -0.4612 -0.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6825 -1.9178 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 1.6033 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -1.8518 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 2.0289 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -0.5384 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 0.9493 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3051 -1.0043 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -0.3436 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 2.1432 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 0.9020 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -1.4438 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 1.0029 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 -1.3276 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7551 -0.1057 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 0.5591 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.5934 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 -0.3165 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -1.8651 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 -2.8929 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6768 2.5501 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 1.7936 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -2.1391 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 -2.6178 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 2.8645 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 2.1235 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 1.1865 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 -1.9539 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 -1.0418 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -0.2250 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 2.3504 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 3.0000 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 -2.4137 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 0.8903 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3743 1.9585 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 -2.2019 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5128 -0.8573 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 12 2 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 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 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChI
InChI=1S/C18H22O3/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/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
4.3 InChIKey
WPOCIZJTELRQMF-QFXBJFAPSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)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)
