Pedunculagin
Representations & DB's id
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| ChEBI: | CHEBI:7948 | |
|---|---|---|
| ChEMBL: | CHEMBL506204 | |
| PubChem: | 442688 | |
| IUPAC: | (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone | |
| Standard InChI: | InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1 | |
| Standard InChI Key: | IYMHVUYNBVWXKH-ZITZVVOASA-N | |
| SMILES: | OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(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(c3O)O)O)O | |
Molecular propeties
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| AlogP: | 0.67 | |
|---|---|---|
| Hydrogen bonds acceptors: | 22 | |
| Hydrogen bonds donors: | 13 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 7 | |
| Molecular Weight: | 784.08 | |
| Topological polar surface area: | 377 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.176 | |
| Number of carbons: | 34 | |