3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.3464 0.4148 1.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 3.0657 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 0.0217 -2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 -3.1150 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 0.6176 -0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7967 -0.7286 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4432 0.5067 0.5170 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3640 -0.7523 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 1.8153 0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9759 0.5276 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 -1.9437 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 1.8061 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -0.7495 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 1.7643 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 0.8254 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -2.0247 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 1.5050 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 -1.9487 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 -0.9255 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 0.3685 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4337 -0.8074 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8599 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -0.0626 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 -1.0404 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -0.8441 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 1.7910 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 0.4889 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 0.5768 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 -2.8658 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -1.9704 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 2.6649 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 1.9601 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 2.1270 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 2.5802 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.8599 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 0.5605 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 1.2764 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 2.4333 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 -2.9106 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 -1.9511 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 -1.9013 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -1.7700 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 -1.1237 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 -0.0325 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -1.7398 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 0.0939 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 3.7707 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 0.1627 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 1.7337 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 0.0819 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 1.1464 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 0.4933 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8057 -1.2739 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 -1.6182 1.5894 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 15 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 18 1 0 0 0 0
8 19 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
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 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 21 2 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 20 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 42 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
(4R,4aS,4bS,7R,10aS)-7-ethenyl-4,4b-dihydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
4.2 InChI
InChI=1S/C20H30O4/c1-5-18(4)8-9-20(24)13(11-18)14(22)10-15-17(2,3)7-6-16(23)19(15,20)12-21/h5,11,15-16,21,23-24H,1,6-10,12H2,2-4H3/t15-,16+,18-,19+,20+/m0/s1
4.3 InChIKey
MYLWJAXIZRHGOI-KRFUXDQASA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)CO)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)
