3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
5.7382 0.7281 0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 0.6307 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 0.3869 0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6442 -0.7453 -0.4303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1338 -0.7636 -0.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5350 0.5850 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8026 0.0932 -0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7946 1.7256 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -1.9795 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 1.7969 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9079 -1.4425 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 -1.9174 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 0.3175 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 0.5967 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 -1.9626 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -0.6142 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 1.8038 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -0.5874 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0778 0.3832 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 1.8159 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 0.6207 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7850 -0.4507 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0933 0.0382 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8055 -1.0593 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -0.5737 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -0.8799 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 0.6513 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 0.4184 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 1.8657 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 2.5624 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -2.7525 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -2.4254 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 1.8899 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 2.7279 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 -1.7882 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5354 -1.8247 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 -2.8793 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 -1.7902 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 1.1492 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 0.3814 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -0.6071 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -2.3812 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -2.6426 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 2.7616 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 -1.5393 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7447 1.0364 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2703 0.5451 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3077 -0.6488 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 2.7654 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -0.8185 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 -1.2658 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8982 0.8903 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7450 0.4184 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 -1.4235 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7436 -0.6814 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0415 -1.9063 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
4.2 InChI
InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
4.3 InChIKey
IUWKNLFTJBHTSD-AANPDWTMSA-N
4.4 Canonical SMILES
CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C
4.5 Isomeric SMILES
CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC)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)
