3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-0.7586 1.3990 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -2.5694 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 -0.2502 2.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7076 -0.7640 2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4119 -0.8071 0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 0.5323 -0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3892 -0.7952 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1165 -0.7451 -0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7620 0.4043 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3171 0.5121 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5701 0.0886 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5222 1.6440 0.0732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0038 1.7524 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 -0.8855 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2341 -1.8521 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -2.0979 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6751 -1.3225 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -1.9997 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9576 1.5380 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 0.9643 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 1.0222 -0.9360 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4786 -0.8890 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 0.9719 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4915 1.5468 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 0.1600 0.9520 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0583 0.4252 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 2.4137 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 0.1281 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5580 -0.5252 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4913 -1.0008 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 -0.5194 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 0.1410 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6174 -0.0312 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 2.6262 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 2.4702 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 2.1758 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -1.1252 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -2.8350 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9417 -1.9610 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -2.8563 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 -1.3051 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 -1.9819 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -1.8363 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 -2.9564 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 1.3184 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 2.5535 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 1.0749 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4776 0.2487 -2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 1.9331 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 1.1311 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -1.8816 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 -0.7205 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 1.9998 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 0.9600 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 0.3436 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8369 1.9567 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 2.2283 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1788 0.1965 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 2.1499 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 1.1206 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2311 -0.4904 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.8699 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 2.3769 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 3.0073 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4206 2.9793 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3124 0.4101 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4705 -0.5739 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 1.0543 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5707 -1.1848 2.7455 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 16 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 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 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 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 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
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 22 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 18 1 0 0 0 0
16 40 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 26 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 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,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
4.3 InChIKey
BHQCQFFYRZLCQQ-PGHAKIONSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(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([C@H](C[C@H]3[C@H]2[C@@H](C[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)
