3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.4178 0.9792 -2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -0.8270 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -3.0891 -0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 2.9435 0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 -2.6728 0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 0.6879 -0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1242 -0.6963 -0.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8341 -0.8061 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 0.2461 0.8983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0785 0.6978 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 1.8003 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1319 -1.8297 -0.9113 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6946 1.5152 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 -0.3862 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 -0.3712 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 2.0310 -0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0413 -1.7082 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 1.0647 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 1.9075 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 0.6185 2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -0.3395 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 -0.9209 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -1.2284 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3312 0.3837 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -0.6849 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 -1.8142 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 1.9259 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 2.7585 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 -1.8152 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 1.4309 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 2.3904 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.4888 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 1.5700 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 1.0333 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 1.4570 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 2.8990 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 1.0659 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 1.3413 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -0.2657 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 0.3105 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -1.7013 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -1.4076 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 -0.7205 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -0.4525 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -2.0043 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 -1.1878 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -2.2838 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 -0.8848 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -3.7762 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 3.8015 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2675 -0.1092 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2992 1.4589 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 7 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 49 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 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 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
4.2 InChI
InChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1
4.3 InChIKey
MVMWQCAWLKAOFA-MXYBICSBSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CC[C@H]3O)(C)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)
