3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 62 0 1 0 0 0 0 0999 V2000
0.7186 -2.4493 2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -0.9266 2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 2.3150 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 -2.2227 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 3.1266 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 1.7384 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8671 -0.9151 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 0.5526 0.5539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3338 -1.0500 0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4391 0.6524 2.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0033 -0.7457 2.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1363 -1.5364 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 1.0188 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -1.1857 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 1.2479 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -1.6714 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 1.8087 2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 0.0081 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2720 -1.1182 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -1.6799 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 1.9019 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 2.0177 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 2.2845 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 0.1753 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 -2.3087 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 1.2213 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -2.1828 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -2.1899 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 2.4765 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 2.4998 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 1.4602 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 -0.9606 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -2.1890 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 1.7994 -2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -2.6961 -2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -2.6996 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 2.4227 -2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 0.7999 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 -0.9305 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 1.6495 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 2.7449 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 3.1028 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -3.2741 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 0.7316 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -2.1736 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 3.4942 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -3.0733 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 1.7564 -3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 -3.0883 -3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 -3.1013 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 2.8706 -3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.9279 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 3.2317 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8186 2.6734 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 -1.7960 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 28 1 0 0 0 0
4 52 1 0 0 0 0
5 29 1 0 0 0 0
5 53 1 0 0 0 0
6 31 1 0 0 0 0
6 54 1 0 0 0 0
7 32 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
13 18 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 25 2 0 0 0 0
15 21 2 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 30 2 0 0 0 0
23 42 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
25 43 1 0 0 0 0
26 34 2 0 0 0 0
26 44 1 0 0 0 0
27 35 2 0 0 0 0
27 45 1 0 0 0 0
28 36 2 0 0 0 0
29 37 2 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
32 33 2 0 0 0 0
33 47 1 0 0 0 0
34 37 1 0 0 0 0
34 48 1 0 0 0 0
35 36 1 0 0 0 0
35 49 1 0 0 0 0
36 50 1 0 0 0 0
37 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,11S,20S,21R)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione
4.2 InChI
InChI=1S/C30H18O7/c31-17-5-1-3-12-23(17)21(35)11-16-25-27(36)24-13(4-2-6-18(24)32)30(28(25)37)15-8-10-20(34)26-19(33)9-7-14(22(15)26)29(12,16)30/h1-10,16,25,31-34H,11H2/t16-,25-,29+,30-/m0/s1
4.3 InChIKey
HDLPRNWPQXNMHN-FFWDYWKCSA-N
4.4 Canonical SMILES
C1[C@H]2[C@H]3C(=O)C4=C(C=CC=C4O)[C@]5(C3=O)[C@]2(C6=C(C1=O)C(=CC=C6)O)C7=C8C5=CC=C(C8=C(C=C7)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)
