3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-5.2555 -1.9974 0.0675 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -0.0617 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -0.9823 1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 -1.5305 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -0.3447 2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 -3.7281 -0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 -0.9044 1.3627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3262 -1.2502 -0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4657 0.6005 -1.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6172 -2.2667 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -1.6786 -1.5967 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3052 -0.3203 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -1.8114 0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9199 1.8692 -2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6124 -2.0716 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 2.8561 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 3.4680 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7097 -0.9364 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 4.3912 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 -2.6301 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 4.2529 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 -2.4238 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 3.9481 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 -1.3234 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 0.0389 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 2.7922 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 1.1084 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 2.3619 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 -1.4260 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 0.8766 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -2.5873 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -3.1506 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -2.3445 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -0.5009 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 0.1753 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 -2.7331 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 1.5707 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 2.3801 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5809 -1.3021 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -3.0500 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 3.6633 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 2.3508 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -0.3906 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -1.0305 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 2.6571 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 3.8375 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 4.8167 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 5.2209 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 5.1545 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -3.3508 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 4.6104 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.3213 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 0.0159 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 2.2204 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 1.3640 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 0.7135 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 2.9001 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -2.4520 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1038 -0.8102 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3024 -1.0871 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 44 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
4.2 InChI
InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
4.3 InChIKey
DDVBPZROPPMBLW-IZGXTMSKSA-N
4.4 Canonical SMILES
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C
4.5 Isomeric SMILES
C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/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)
