Punicalagin
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL506814 | |
| PubChem: | 16148440 | |
| IUPAC: | (1R,35R,37R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone | |
| Standard InChI: | InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48-/m1/s1 | |
| Standard InChI Key: | ZJVUMAFASBFUBG-RILGRMFESA-N | |
| SMILES: | O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O | |
Molecular propeties
| ||
| AlogP: | -8.5836 | |
|---|---|---|
| Hydrogen bonds acceptors: | 30 | |
| Hydrogen bonds donors: | 17 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 11 | |
| Molecular Weight: | 1084.07 | |
| Topological polar surface area: | 511 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.146 | |
| Number of carbons: | 48 | |