3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-0.3005 -2.0160 -0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 3.4230 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6950 -1.5693 -2.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 -1.0344 0.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4138 1.0030 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 -0.0006 0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0518 0.9662 -0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2798 1.0989 0.3078 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9354 -0.3205 0.4135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3311 -0.2832 1.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2470 0.1490 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4277 -1.4081 0.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9522 -1.3772 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 0.7440 0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8979 2.2111 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 2.1056 -0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3046 1.6658 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 2.1271 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -1.6683 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 0.4470 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 -0.4177 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7416 0.2559 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 0.1213 2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 -2.1422 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 -1.1218 -0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6711 -0.1531 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -1.9103 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0326 -0.7531 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -0.1421 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 0.5565 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0530 1.4819 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 -0.6424 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -0.3358 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 -2.0887 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -2.3730 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 -1.1984 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 0.8671 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 2.7884 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 2.8753 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 1.8728 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 2.1803 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 1.8562 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 2.5836 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 2.8069 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -2.4348 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 -1.6059 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 -0.2768 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 0.5427 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 1.4135 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 0.0869 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 0.2299 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 0.9701 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 0.2485 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 1.0607 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6355 -0.6477 3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -3.1013 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 -2.3476 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 -1.0514 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0749 -2.9037 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 0.9252 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 -0.5727 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 4.0241 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 -2.4512 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -2.0680 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 -2.4071 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -2.4373 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7413 -0.5265 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0002 -1.8419 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7435 -0.6460 1.7740 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,5S,7S,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-UTLSPDKDSA-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)
