3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
96 98 0 1 0 0 0 0 0999 V2000
-3.1721 -1.0200 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 1.4908 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 3.4180 1.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -2.5637 -1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -0.6785 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 2.8717 -1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 0.8249 -2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 1.8759 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -0.3780 -0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9695 -0.8088 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 -2.1552 0.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2559 1.1303 -0.6741 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9335 -1.8939 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5658 1.8662 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3652 -0.8575 -1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -3.1482 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2020 3.7387 0.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3385 3.3752 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 2.8898 0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2399 -2.5984 2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -3.7786 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 -2.8772 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 5.2430 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -0.4226 -3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 3.2820 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 -2.9974 0.8004 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3757 -2.0041 0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3123 -5.1101 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 5.6149 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -1.9804 1.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6447 -4.4522 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -1.0382 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 -1.6478 3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 -1.3230 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 -0.3916 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 0.8321 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7777 -0.7740 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5329 1.6737 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8838 0.0676 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7614 1.2913 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 1.2356 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9575 2.1778 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 -0.1251 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0615 -0.8756 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 -2.9018 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 1.4075 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 -1.3379 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 1.6510 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9955 1.5715 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 -0.5167 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 -1.9537 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -3.8986 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2734 3.8605 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 3.7313 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 2.9672 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 -2.6832 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 -3.5748 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 -1.8850 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 -3.9548 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -3.0923 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 5.7924 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 5.5797 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0120 0.6407 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 -0.6394 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 -0.9640 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 2.5347 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 4.2525 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 3.3315 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -2.6936 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 3.9209 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 -2.2576 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 -5.5132 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -5.8416 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 -5.0059 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 5.2891 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 6.7052 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 5.2143 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 -2.9883 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 -4.6008 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 -5.1288 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -4.7599 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2756 -1.1121 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 0.0004 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -1.6117 3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -2.4049 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -0.6746 3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 -0.6357 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 -2.3613 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -1.2496 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 -1.7235 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8335 -0.2451 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1999 2.3521 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 3.1390 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8418 1.7369 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 3.0056 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 1.0985 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 70 1 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 87 1 0 0 0 0
6 38 1 0 0 0 0
6 95 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 41 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 24 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 28 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 26 1 0 0 0 0
23 29 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 69 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 34 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
34 35 1 0 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 41 1 0 0 0 0
37 39 2 0 0 0 0
37 90 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 91 1 0 0 0 0
40 42 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
4.2 InChI
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1
4.3 InChIKey
BBMULGJBVDDDNI-OWKLGTHSSA-N
4.4 Canonical SMILES
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O
4.5 Isomeric SMILES
CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=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)
