3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 62 0 0 0 0 0 0 0999 V2000
-3.2787 3.5820 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 -3.5050 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 4.2400 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 2.6685 -0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 5.3370 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 -1.8045 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9906 1.7824 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 -5.1287 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -2.3897 -2.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 0.5730 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -0.4482 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 0.2306 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 -1.8010 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 1.9344 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 -0.1150 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 -1.1282 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -2.1328 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 2.2800 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 1.2409 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 1.2742 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 -2.7973 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 2.9540 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 -1.1576 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 2.6139 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -2.4882 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -1.3829 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 -3.5110 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 3.6603 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 1.4868 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 0.9534 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -4.2183 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 4.3009 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 -0.8603 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -0.4149 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -4.4911 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 4.6532 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 0.4572 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 -2.6459 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -3.8018 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5429 -0.5721 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -5.4974 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 5.7071 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7711 0.6907 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0216 -2.9218 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -3.5115 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 -4.4061 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 -4.3703 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 -2.8937 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 4.4111 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 -3.2247 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 5.2034 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 3.1546 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 6.1859 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1449 -1.3760 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 -3.1864 -2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 49 1 0 0 0 0
2 25 1 0 0 0 0
2 50 1 0 0 0 0
3 28 1 0 0 0 0
3 51 1 0 0 0 0
4 29 1 0 0 0 0
4 52 1 0 0 0 0
5 32 1 0 0 0 0
5 53 1 0 0 0 0
6 33 1 0 0 0 0
6 54 1 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 38 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 24 2 0 0 0 0
20 30 1 0 0 0 0
21 25 2 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
22 32 2 0 0 0 0
23 25 1 0 0 0 0
23 33 2 0 0 0 0
26 34 2 0 0 0 0
26 38 1 0 0 0 0
27 35 2 0 0 0 0
27 39 1 0 0 0 0
28 36 2 0 0 0 0
29 37 2 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
36 42 1 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
38 45 1 0 0 0 0
39 46 1 0 0 0 0
39 47 1 0 0 0 0
39 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
4.2 InChI
InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3
4.3 InChIKey
NODGUBIGZKATOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)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)
