3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.1076 0.9215 -0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 2.8227 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 1.6647 -1.6432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -1.0537 0.4154 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5461 0.2356 0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1025 0.0815 0.2233 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2191 -2.2039 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -1.3665 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 -2.0774 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 1.4565 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -0.7843 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 -1.4951 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 0.5578 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 0.5157 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 1.6921 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7472 0.9678 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -1.8549 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 0.7324 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -0.3431 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0385 -1.6375 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -0.1072 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 0.7192 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 0.5560 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 0.4203 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -2.2754 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -3.1697 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -1.9443 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 -1.4035 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 -3.0768 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 -1.5339 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 2.3537 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 1.3668 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8891 -1.7503 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 -0.7211 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 -2.3878 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 1.6456 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 0.0990 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 0.2999 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -2.8828 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 1.7429 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -2.4927 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 1.4976 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4968 -1.0756 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 1.7377 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3531 0.7931 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 0.2492 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -0.0296 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7600 0.6245 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 1.5695 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
4.2 InChI
InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
4.3 InChIKey
MSWJSDLNPCSSNW-MISYRCLQSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C
4.5 Isomeric SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)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)
