3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-0.2282 1.5674 1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 1.1896 1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2628 1.2567 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 -0.8044 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 0.1230 -1.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9953 0.3200 -0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9926 -0.0202 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1723 -0.9843 -0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2943 -1.0066 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -1.1534 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 -0.3881 0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3576 1.3534 0.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0410 1.4658 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 1.4341 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 -2.2966 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -2.1104 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 -2.3735 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 -1.9143 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -0.5199 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -0.3083 -2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 0.2970 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3306 -0.0969 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 1.8789 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7125 0.7799 0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6417 -0.2048 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 1.8182 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9870 0.4848 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 0.2127 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 0.6393 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -1.2098 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 -0.1573 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 2.1935 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 2.4183 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9456 1.5174 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 2.2505 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7655 1.2848 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -3.0231 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0981 -2.7485 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -1.8707 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -3.0719 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 -3.2028 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 -2.6973 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 -2.2354 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 -2.3647 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -0.3931 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6675 -1.2988 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -0.6063 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 -1.1538 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2216 0.5089 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 0.0415 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -0.0945 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 -1.0102 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 0.7521 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 2.7774 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 2.1799 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5121 0.6130 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -1.2840 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 -0.0453 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 0.8247 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 2.1392 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 2.1996 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 2.3475 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9200 0.4776 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7223 0.0764 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9443 1.5586 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6113 1.0889 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 59 1 0 0 0 0
2 24 1 0 0 0 0
2 63 1 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 23 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1
4.3 InChIKey
XWJTYEGVQBFZHI-IMPNNSMHSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O
4.5 Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O
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)
