3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-0.5405 1.8359 0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 1.6939 2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 0.8772 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 0.4347 -0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -0.2412 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2614 -1.0910 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1181 -1.2697 -0.1969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7601 0.1379 -0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2044 0.0340 -1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4887 -0.3323 0.4867 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6178 1.1656 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8009 1.0916 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -0.8975 -0.1493 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0795 -2.3348 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 -2.1654 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -1.8144 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 -2.2668 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 1.4197 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 -0.8463 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 0.1305 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4754 -0.2435 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -0.5379 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 2.0514 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 1.1220 1.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9758 0.0025 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 1.5854 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 0.4586 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 -0.5735 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 -1.7726 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 0.5831 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 0.2597 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 1.7979 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 2.1030 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7280 0.7888 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -1.0852 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 -2.8062 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -3.0866 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -3.1754 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -1.7890 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -2.4184 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -1.9017 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 -2.8610 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 -2.8309 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 2.1201 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 1.3008 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 -1.8184 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.1898 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -0.9982 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -0.4834 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -0.1391 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 -0.8978 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 -1.4980 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 0.1511 -3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 -0.6963 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 3.0006 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 2.3152 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1051 0.9979 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 2.7192 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 0.6071 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1130 -1.0363 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 1.6513 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 2.2104 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 2.0585 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7732 2.5602 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9926 1.1651 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 58 1 0 0 0 0
2 24 1 0 0 0 0
2 64 1 0 0 0 0
3 27 1 0 0 0 0
3 65 1 0 0 0 0
4 27 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 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 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 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 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
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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]butanoic acid
4.2 InChI
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1
4.3 InChIKey
PLRQOCVIINWCFA-AHFDLSHQSA-N
4.4 Canonical SMILES
CC(CC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
4.5 Isomeric SMILES
C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[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)
