3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
-2.2921 3.7467 -1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 1.7508 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 2.5360 2.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 -3.0164 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 -2.4135 1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 1.8952 -0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2090 0.5846 -0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2812 2.3298 -1.4855 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2587 0.9210 -1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4815 1.7212 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 1.7455 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7883 0.1317 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 3.0887 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 2.9651 1.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5897 -1.1261 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 1.9713 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -2.3588 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 2.1613 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 -2.6297 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 1.1588 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 -3.9305 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 -4.2085 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -0.0697 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8647 1.4596 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 -0.9973 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 0.5320 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -3.1011 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -0.6965 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -2.0235 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 -2.6303 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -1.4973 -2.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 2.6433 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 -0.1960 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 1.9693 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 0.0264 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 2.4797 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1023 1.0327 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 1.3403 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 1.0152 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 -0.0088 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 0.9046 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 3.5054 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 3.7971 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 3.9825 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9097 1.9384 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 3.9597 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 -1.0213 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 2.0967 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 0.9419 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 -3.2112 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 3.1775 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 2.0675 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 2.5626 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -2.7081 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 -1.8048 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -4.7773 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -3.9013 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 -5.1480 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 -4.3202 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 -0.3169 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 2.4124 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 -1.9545 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1309 0.7655 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5976 -1.4193 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 -1.1674 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -2.9831 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -1.9016 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -3.5004 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -1.0688 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 -0.7277 -3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -2.3075 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
24 26 2 0 0 0 0
24 61 1 0 0 0 0
25 28 2 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
4.2 InChI
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1
4.3 InChIKey
GGXICVAJURFBLW-CEYXHVGTSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O
4.5 Isomeric SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)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)
