3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-0.1961 -1.2734 -1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 1.2236 -0.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 1.2939 0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 2.7285 0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 3.0553 -0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 0.1878 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 2.0501 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 -1.7423 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0392 -0.5685 0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9693 -2.1742 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 0.6233 0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8710 -0.9138 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -2.9210 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 0.1769 0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4403 -0.1719 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 -0.9662 2.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 -2.5246 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 -3.0193 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -3.0506 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -1.1215 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 1.1175 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -0.7544 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2551 1.4655 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 0.5302 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 2.2706 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7077 -1.7462 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 1.0351 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5543 0.9032 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 2.3299 -2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4608 1.9563 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 1.3985 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 -1.2316 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -0.4947 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -3.7600 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 -3.3179 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 -0.1702 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 -0.1311 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0232 -1.2214 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 -1.8031 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -2.6284 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 -3.2523 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 -2.4621 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -3.3981 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -3.8947 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 -2.5208 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -3.9755 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -3.3420 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -2.0412 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 1.8648 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3055 -2.1549 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 -2.5855 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 -1.2818 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3121 0.1095 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 1.4107 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 2.4807 -3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 3.1724 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 3.2359 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 1.7959 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 2.9938 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5305 1.7428 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 57 1 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(3S,4R,4aS,10aR)-4-acetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate
4.2 InChI
InChI=1S/C23H30O7/c1-12-15-7-8-23(28)21(4,5)10-19(29-13(2)25)20(30-14(3)26)22(23,6)17(15)9-18(27)16(12)11-24/h9,11,19-20,27-28H,7-8,10H2,1-6H3/t19-,20-,22-,23+/m0/s1
4.3 InChIKey
KWOVIFZNTAPYCQ-BAMDZGJYSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]3([C@@](C2=CC(=C1C=O)O)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O
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)
