3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-2.7010 1.7909 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 1.1377 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0268 2.3313 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 4.7622 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 2.4451 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 0.4349 -2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -0.2275 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 4.7205 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 -3.3421 -1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 -2.2000 -3.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 0.3067 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 -3.5797 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 -2.8113 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6158 -4.2064 2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 1.6243 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -2.9573 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5108 -2.0764 -2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2563 0.5725 -1.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 2.4830 0.4265 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1561 2.4303 -0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7720 1.9542 -0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2596 3.4757 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6928 0.4647 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 3.6627 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9924 -0.2263 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -1.4381 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 0.4295 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -1.7633 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 -0.2092 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -1.0025 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 4.6272 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 0.2146 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 -2.1266 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 -1.3661 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -1.5332 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 -2.8440 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 -0.7803 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 -2.4497 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 0.5645 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 -3.1684 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 1.5962 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -1.6469 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 1.0089 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 -1.2058 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 0.1234 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 3.5236 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 2.6055 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 2.4360 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 3.1799 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 4.1128 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 4.2825 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 5.6275 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 1.7054 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 4.9984 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 1.2732 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 3.8728 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 -3.7289 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 2.0488 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8181 -3.0919 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 -4.2800 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -2.0640 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -4.2905 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -3.3860 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 -1.5925 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3486 1.5223 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 29 1 0 0 0 0
6 55 1 0 0 0 0
7 27 2 0 0 0 0
8 31 1 0 0 0 0
8 56 1 0 0 0 0
9 33 1 0 0 0 0
9 57 1 0 0 0 0
10 35 1 0 0 0 0
10 59 1 0 0 0 0
11 32 2 0 0 0 0
12 36 1 0 0 0 0
12 60 1 0 0 0 0
13 38 1 0 0 0 0
13 61 1 0 0 0 0
14 40 1 0 0 0 0
14 62 1 0 0 0 0
15 41 2 0 0 0 0
16 42 1 0 0 0 0
16 63 1 0 0 0 0
17 44 1 0 0 0 0
17 64 1 0 0 0 0
18 45 1 0 0 0 0
18 65 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 31 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 33 1 0 0 0 0
28 30 1 0 0 0 0
28 36 2 0 0 0 0
29 35 1 0 0 0 0
30 32 1 0 0 0 0
30 34 2 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
33 35 2 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
36 40 1 0 0 0 0
37 39 1 0 0 0 0
37 42 2 0 0 0 0
38 40 2 0 0 0 0
39 41 1 0 0 0 0
39 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 58 1 0 0 0 0
44 45 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
4.2 InChI
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2
4.3 InChIKey
PPUHUWSVCUJGTD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O
4.5 Isomeric SMILES
-
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)
