3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 62 0 1 0 0 0 0 0999 V2000
-0.7187 2.4496 -2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 0.9273 -2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 -2.3132 -1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 2.2236 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -3.1264 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -1.7367 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8667 0.9158 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 -0.5530 -0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3335 1.0496 -0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4393 -0.6525 -2.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0035 0.7458 -2.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1361 1.5363 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 -1.0187 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 1.1856 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -1.2488 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 1.6705 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -1.8086 -2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 -0.0079 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 1.1181 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 1.6794 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -1.9020 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 -2.0171 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 -2.2839 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -0.1746 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 2.3085 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 -1.2233 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 2.1813 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 2.1901 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 -2.4765 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 -2.4987 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 -1.4591 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 0.9612 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 2.1892 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 -1.8016 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 2.6949 2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 2.6995 1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 -2.4237 2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.8001 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 0.9308 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 -2.7450 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 -1.6493 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 -3.1023 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 3.2738 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -0.7342 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 2.1715 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -3.4929 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 3.0735 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 -1.7595 3.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 3.0868 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 3.1016 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 -2.8717 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 1.9287 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 -3.2311 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8196 -2.6716 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 1.7966 1.0657 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
(1R,11R,20R,21S)-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-/m1/s1
4.3 InChIKey
HDLPRNWPQXNMHN-OJSURTRYSA-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)
