3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
0.0990 -1.5733 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 2.3694 1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1912 -1.1804 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 0.8354 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -0.0711 -0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1188 1.0400 0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4717 0.9405 -0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1177 -0.4519 -0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5118 -0.6211 -0.8949 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1023 0.3888 0.6552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -1.4366 0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1260 -1.6221 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4581 0.5525 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6905 2.3270 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 2.1139 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1262 1.9222 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 1.9369 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -1.9699 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 -0.0724 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -0.2732 0.3231 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9896 0.4209 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -0.6185 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 -2.0715 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6373 -0.9331 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 0.3173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -1.7928 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9175 -0.3420 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -0.1350 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.9569 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 1.0062 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 -0.4664 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 0.2096 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -2.2820 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -2.5466 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 -1.7725 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 0.5081 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 3.1244 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 2.7012 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 3.0259 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 2.2313 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 2.4251 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 2.1105 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 2.7119 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -2.8215 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 -2.0947 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 -0.9055 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -0.1781 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 0.8467 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -0.0690 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 1.2098 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 0.5670 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 -1.4894 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -0.6606 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 0.2739 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -2.0634 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1974 -3.0286 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5493 -1.0266 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9416 -0.9998 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 -0.9598 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 1.3928 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 0.2067 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 3.1527 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -2.0730 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 -2.2410 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -2.2939 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 0.1297 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9116 -1.4036 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5210 -1.0549 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 59 1 0 0 0 0
2 15 1 0 0 0 0
2 62 1 0 0 0 0
3 28 1 0 0 0 0
3 68 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 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 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 23 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 25 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 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 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
4.3 InChIKey
ZHCAAZIHTDCFJX-QLEQUTGBSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)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)
