[(2S,3R,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
PubChem CID: 44424603
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| Compound Synonyms | CHEMBL229683 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C25H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSVRTNDEOWGZRL-WAFPUELGSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.284 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.145 |
| Compound Name | [(2S,3R,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.448815270588236 |
| Inchi | InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21+,22+,23+,24+,25-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alvaradoa Haitiensis (Plant) Rel Props:Source_db:npass_chem_all