3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
2.5932 1.6503 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 0.4853 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -0.3840 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 -3.2594 -2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 0.0318 1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -3.5596 -1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 0.6415 3.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 -1.4814 3.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 0.1219 -1.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4188 1.2636 -2.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3551 0.2455 -0.3219 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0038 2.3654 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 0.7026 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1568 -0.5468 -2.6381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0140 -1.2422 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 -0.2553 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 -1.6115 -2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -0.4467 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 3.2523 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 3.3009 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 -2.1367 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 -0.3200 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 -1.5767 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 -0.1915 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 0.1884 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -2.3238 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -1.1116 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -0.5509 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 -1.8100 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 1.5374 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.5896 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 -2.5753 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -0.6965 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 -0.6678 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 2.6498 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7560 -2.0342 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8943 -0.8040 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 0.2372 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 3.9719 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 5.0323 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 4.4976 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 1.6445 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 1.4435 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 0.4247 -4.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 -0.8727 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -2.5626 -3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -0.0357 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -1.5115 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 3.7264 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 4.0446 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 2.6929 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 3.7504 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 2.7912 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 4.1122 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 0.8577 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 1.5525 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 1.7188 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 -2.8590 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 -2.9813 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0860 -3.1117 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8672 -3.5673 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 -3.6612 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 2.3447 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6765 -2.6005 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8497 0.1755 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8611 -1.2627 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 -1.4127 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 0.3835 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7603 -0.1751 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7259 1.2348 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4962 0.8979 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 4.6011 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9504 5.5830 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 5.7388 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 3.7214 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 5.1851 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 5.0462 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 33 1 0 0 0 0
7 71 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
27 31 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 36 2 0 0 0 0
32 61 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
4.2 InChI
InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+
4.3 InChIKey
COVMVPHACFXMAX-LICLKQGHSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
4.5 Isomeric SMILES
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)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)
