5-Desgalloylstachyurin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL488110 | |
| PubChem: | 10417809 | |
| IUPAC: | (14R,15S,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione | |
| Standard InChI: | InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1 | |
| Standard InChI Key: | CHBITXAMNKHJCR-VGYCLGPVSA-N | |
| SMILES: | O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O | |
Molecular propeties
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| AlogP: | 0.36 | |
|---|---|---|
| Hydrogen bonds acceptors: | 22 | |
| Hydrogen bonds donors: | 14 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 8 | |
| Molecular Weight: | 784.08 | |
| Topological polar surface area: | 388 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.147 | |
| Number of carbons: | 34 | |