3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.2407 0.2480 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3202 -0.5516 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1796 -2.0595 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 1.1130 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0494 -0.0147 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2799 1.0444 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9342 -0.3255 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3931 -0.4800 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3290 0.3819 0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4300 -1.3519 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -1.5200 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 2.3730 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 2.1968 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 1.9207 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 0.7683 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -0.0177 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 2.1049 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 -1.7396 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 -0.6473 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -0.2621 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 -1.8018 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 0.7322 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -0.5468 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 -1.5646 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 1.0024 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 1.1313 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 -0.3261 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 0.1287 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3919 -1.4190 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -2.1926 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 -1.6746 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -2.4440 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 3.1901 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 2.7324 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 3.1595 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 2.1879 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 2.2991 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6703 2.3479 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 0.8940 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 -0.8642 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -0.1118 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 2.2582 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 2.9298 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -1.7543 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -2.6561 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 0.1418 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 -1.6065 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 -0.6162 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 -2.6562 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8385 -1.9272 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0122 1.6373 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -2.3146 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -1.3868 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9974 -2.2882 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 2 0 0 0 0
3 24 1 0 0 0 0
3 54 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
4.3 InChIKey
ZESRJSPZRDMNHY-YFWFAHHUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
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)
