3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.5567 -0.3155 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 -3.0215 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -0.4774 -0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2212 3.1044 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -0.5787 0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5553 0.7830 -0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6564 -0.4981 -0.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1227 0.8397 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 -1.7629 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7648 -0.4304 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8210 1.9857 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.7209 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 0.7362 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 -1.7765 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 -0.7855 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 2.0297 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 1.0307 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 2.0630 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 -1.5428 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 -0.4290 0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6800 0.7663 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 -0.9398 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 -0.0213 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0746 0.9615 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 0.8936 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -1.7446 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 -0.3839 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 2.9199 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 2.0037 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -2.5767 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -1.8794 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -2.1532 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -2.5733 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 -1.7330 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 0.0010 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 -0.8215 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 1.8686 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.1419 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 1.2557 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 2.0567 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 3.0124 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 2.0632 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -1.3044 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 -2.4839 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 1.6896 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.1114 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 -3.7189 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 -1.2604 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 -1.8386 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 -0.1845 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 -1.1916 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8108 -0.5988 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0579 1.1772 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 1.5604 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 46 1 0 0 0 0
2 9 1 0 0 0 0
2 47 1 0 0 0 0
3 10 1 0 0 0 0
3 48 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R,4aR,4bS,7R,10aS)-7-ethenyl-2,4,4b-trihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
4.2 InChI
InChI=1S/C20H30O4/c1-6-18(4)7-8-20(24)12(11-18)13(21)9-14-17(2,3)15(22)10-16(23)19(14,20)5/h6,11,14-16,22-24H,1,7-10H2,2-5H3/t14-,15-,16+,18-,19+,20+/m0/s1
4.3 InChIKey
ZTWPAGAVIFLSKK-LOBZHTCKSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2([C@@H](C[C@@H](C3(C)C)O)O)C)O)C=C
4.5 Isomeric SMILES
-
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)
