3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-0.3835 4.1413 -0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 -5.4770 1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 3.9473 2.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 1.6078 -0.5963 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4891 1.9441 -0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1511 0.1286 -0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7360 -0.7249 0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0987 1.1527 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 3.4643 -0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3297 2.6639 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 -0.3591 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -2.2487 0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5580 3.9180 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -0.1842 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 1.6462 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 -1.6614 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -2.5624 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -3.0746 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0301 -4.5220 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0268 -3.5963 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 -4.5886 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 4.3224 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 5.0857 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 4.3274 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 2.9915 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 2.2703 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 0.9515 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 0.2484 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 -1.1227 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9075 -1.9163 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 -3.3003 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2916 -4.0542 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6358 -5.4190 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 1.8169 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -0.1423 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -0.4733 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 1.4835 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 1.3325 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 3.6742 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4084 2.8488 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 2.3662 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 -0.8414 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.7578 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 -2.5292 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 4.3531 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 4.6921 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 0.4117 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 0.0847 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 0.5918 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 1.9001 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 2.2206 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -1.8869 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8143 -1.8573 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 -2.6247 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -3.0561 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -5.0382 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 -5.0450 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -3.7859 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 5.3037 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 6.0503 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 4.9583 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 4.1475 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3725 3.1715 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 2.3443 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 2.0754 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 2.9172 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 0.2960 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 1.1390 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3907 0.8849 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 0.1189 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 -0.9884 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 -1.7305 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8342 -1.3361 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 -2.0297 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3077 -3.8982 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5717 -3.1907 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9445 -4.1823 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2060 -3.4509 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7523 -6.0646 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0243 -5.3254 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -5.9094 -0.9332 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 34 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 35 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 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] dodecanoate
4.2 InChI
InChI=1S/C30H48O3/c1-3-4-5-6-7-8-9-10-11-12-29(32)33-28-18-17-27-26-15-13-22-21-23(31)14-16-24(22)25(26)19-20-30(27,28)2/h21,24-28H,3-20H2,1-2H3/t24-,25+,26+,27-,28-,30-/m0/s1
4.3 InChIKey
OXXNTXVXBWLYQE-PVHICTMWSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C
4.5 Isomeric SMILES
CCCCCCCCCCCC(=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)
