3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-3.6806 2.4908 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -3.5170 0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4581 -2.6503 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2528 -0.5270 0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 0.6532 0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0612 0.7980 -0.6603 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2094 0.9910 0.5193 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8427 0.0224 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3849 0.2814 -0.7181 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4809 0.4515 -0.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0984 0.2153 0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4753 -0.2066 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 0.0041 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 1.4349 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 0.8963 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 1.1955 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 1.1128 1.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0522 -0.7639 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 2.2227 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 -1.2284 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 0.7728 -1.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6375 1.6575 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -2.1758 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 -2.1937 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9796 0.4106 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 0.0485 -2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 -1.0533 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 -1.3432 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3308 -0.4013 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 2.0252 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -0.9891 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -0.6256 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 0.5740 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -1.2334 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.1347 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 0.9326 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -0.8072 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 1.0836 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 2.5045 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 -0.0823 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 1.6472 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0893 2.1586 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 0.5964 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 0.9166 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 -0.7848 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0851 -0.4478 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 2.9667 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 2.2640 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 2.5718 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 -1.6111 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 -1.2366 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 1.8496 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 2.4779 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 1.6489 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 1.9124 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 -2.8390 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -2.5927 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8906 -1.9320 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8003 0.6332 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 1.0629 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -0.9835 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 0.5903 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 0.0043 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 3.0109 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -3.7556 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -1.3168 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 -1.7126 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2992 -2.8465 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 64 1 0 0 0 0
2 24 1 0 0 0 0
2 65 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 7 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 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 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 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 21 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 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 66 1 0 0 0 0
27 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-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(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
4.3 InChIKey
DGABKXLVXPYZII-PLYQRAMGSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)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)
