3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
0.8849 -2.7321 -0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -3.8029 1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3732 3.1109 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 -1.3733 -0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7717 -0.7312 1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8462 0.3008 0.8065 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0010 -0.4156 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1066 -2.2782 0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2736 -2.1201 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 -0.3002 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -1.1964 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -1.3952 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 0.9844 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 -0.3765 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1482 0.5465 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 2.0970 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3348 1.7043 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0960 0.2625 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 2.5633 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 -3.4926 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1709 1.1196 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 2.2727 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 -3.9109 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -3.3643 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -1.8329 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 -1.2605 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7781 0.2666 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2006 0.7849 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3097 2.3119 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7065 2.8920 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7421 4.4203 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1301 4.9451 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 -1.5206 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 1.0836 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 -1.1685 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -3.1511 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -2.9506 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 -2.5701 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -0.2320 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 0.6778 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2512 -1.8294 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 -0.4923 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 -0.9437 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -1.9847 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 1.4155 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 0.2510 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.1634 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 0.3762 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 -0.9053 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 2.9558 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 2.4243 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 -0.6363 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5461 3.4666 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 0.8696 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -3.5812 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -5.0064 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 -3.7609 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 -3.7194 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9032 2.7531 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 -1.4792 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -1.4286 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3916 -1.6916 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 -1.5769 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 0.5859 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 0.7051 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8699 0.3523 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5606 0.4408 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 2.7361 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9531 2.6542 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 2.5043 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0739 2.5299 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0251 4.8148 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4393 4.7902 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4436 4.6200 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8687 4.5899 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1355 6.0395 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 59 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 2 0 0 0 0
15 18 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 19 1 0 0 0 0
18 21 2 0 0 0 0
18 52 1 0 0 0 0
19 22 2 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undecanoate
4.2 InChI
InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1
4.3 InChIKey
TXHUMRBWIWWBGW-GVGNIZHQSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
4.5 Isomeric SMILES
CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)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)
