(2S)-5,7-dihydroxy-6-[(1S,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 10323214
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[(1S,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOTIODGSKVLBQV-NUNLBYKESA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.084 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.011 |
| Compound Name | (2S)-5,7-dihydroxy-6-[(1S,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3026504 |
| Inchi | InChI=1S/C28H24O8/c29-17-11-12-22(32)36-28(17)27(34)23(16-9-5-2-6-10-16)25-19(31)14-21-24(26(25)33)18(30)13-20(35-21)15-7-3-1-4-8-15/h1-12,14,17,20,23,27-29,31,33-34H,13H2/t17-,20-,23-,27+,28+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H](C3=CC=CC=C3)[C@H]([C@H]4[C@H](C=CC(=O)O4)O)O)O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients