3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
1.9719 3.3496 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -3.0631 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 2.9770 2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 2.2914 -0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0177 1.9075 -0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3380 1.0820 -0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3339 0.0746 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0068 0.9656 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 3.3107 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3538 3.4514 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 -0.2703 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -1.1956 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0862 4.1937 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 1.4826 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 1.2354 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 0.2584 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -0.8194 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2556 -2.1288 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -3.2087 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 -1.4144 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6530 -2.5844 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 3.1673 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 3.2551 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6052 2.1497 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 0.7661 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -0.3428 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5326 -1.7283 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -2.8354 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 -4.2456 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 -5.3513 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 -6.7304 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 2.7178 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 0.5939 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 0.5752 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 1.4929 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 0.6355 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 3.6909 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 4.1078 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 3.0947 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 -0.8311 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -0.9331 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 -1.7403 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 4.3678 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3373 5.1774 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 2.1903 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 1.9907 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 0.3061 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 0.9810 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 1.8848 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2128 -0.1592 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 0.5747 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -2.6116 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -1.5397 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 -3.8926 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3806 -3.7891 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6626 -1.1144 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 3.1787 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 4.2436 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 2.2696 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 2.2385 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 0.6240 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 0.6789 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9221 -0.2343 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 -0.2428 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 -1.8398 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -1.8305 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 -2.7036 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1001 -2.7372 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -4.3821 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 -4.3396 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 -5.2563 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 -5.2457 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -6.8784 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 -7.5069 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 -6.8663 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
4.2 InChI
InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1
4.3 InChIKey
JKWKMORAXJQQSR-MOPIKTETSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C
4.5 Isomeric SMILES
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)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)
