3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.6646 -2.3737 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 -2.6140 1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -0.7517 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -1.4166 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3105 -1.0902 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -0.2641 1.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3622 -0.4762 0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1770 0.8347 0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7450 0.7032 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2755 0.9739 0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5800 0.2544 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0390 -0.3943 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6030 1.7358 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.9958 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 -1.5920 1.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1927 -1.4138 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 -1.3551 1.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6497 -1.0152 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 1.8650 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 1.5904 2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 -1.0465 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 1.1866 0.6515 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4743 1.7405 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 1.1909 -2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 -0.1011 -2.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0835 0.4468 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 2.4456 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1502 -0.1398 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -0.9193 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 0.2026 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -0.8936 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 0.2000 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 -0.0693 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 -0.1976 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 1.2731 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 2.7148 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 2.6580 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 2.5532 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 -2.1912 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 -2.4660 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9693 -1.2753 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 -0.9345 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 -0.8387 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -1.8237 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 2.8130 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 2.1446 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 1.0101 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 2.5393 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 1.8404 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -1.4007 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 -1.9392 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 1.5024 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 1.2488 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 2.7568 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 1.8369 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 1.8677 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 0.9958 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8926 0.1154 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -1.8038 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 1.1402 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 -0.3501 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 -3.1228 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 2.2228 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 3.1791 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 2.9529 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 -0.1373 -3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 -0.8488 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 0.6603 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3133 -1.9209 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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 18 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
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 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 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 67 1 0 0 0 0
28 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
4.3 InChIKey
DKPMWHFRUGMUKF-KWXDGCAGSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)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]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)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)
