3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
-7.6959 -0.2846 -0.8227 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 0.1544 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 -2.3158 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -2.3501 1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 0.7978 0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 -1.0062 1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -1.3805 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -2.9060 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 -0.8731 -0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5821 0.3156 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3441 1.7521 -0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7446 -2.0705 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -2.3115 0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8478 2.1368 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 -4.3461 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 -3.0452 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1206 -1.3685 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 1.9819 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 3.6139 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 -0.8742 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 4.0199 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 -0.4130 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 4.0206 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 1.5094 0.8242 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6835 2.9981 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 3.5738 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 1.0014 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 1.1325 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 0.4432 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 -0.0600 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4962 0.7016 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6164 -1.6160 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0577 -2.9317 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -0.5605 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 0.2612 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 2.4370 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -2.9597 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 1.9287 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 1.5148 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 -4.9981 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5945 -4.7854 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 -4.3700 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -2.0882 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 -3.5532 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 -3.6418 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -0.5777 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0106 -1.7797 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 -2.1704 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0128 1.6302 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 1.4751 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0035 3.0483 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 3.8133 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 4.2515 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 -0.7705 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 -0.1863 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2413 0.8520 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 3.3670 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 5.0397 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -1.7209 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 4.4430 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 1.3719 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 3.5666 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 3.1574 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 3.6549 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 0.7990 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 0.5311 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 2.1724 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 0.3577 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6712 1.7495 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2641 -3.6764 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -3.2910 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3036 -2.8761 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 56 1 0 0 0 0
3 13 1 0 0 0 0
3 59 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 30 1 0 0 0 0
7 32 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
23 26 2 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
4.2 InChI
InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
4.3 InChIKey
BEFZAMRWPCMWFJ-QJKGZULSSA-N
4.4 Canonical SMILES
CC1CCCC=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C
4.5 Isomeric SMILES
C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/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)
