Benzoylsalireposide
PubChem CID: 10369077
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| Compound Synonyms | Benzoylsalireposide, [2-[(2S,3R,4S,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate, (2-((2S,3R,4S,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5-hydroxyphenyl)methyl benzoate |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-[(2S,3R,4S,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C27H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUEPBIYTRMHZFE-CWOLTGNZSA-N |
| Fcsp3 | 0.2592592592592592 |
| Logs | -3.655 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.023 |
| Compound Name | Benzoylsalireposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.588769000000001 |
| Inchi | InChI=1S/C27H26O10/c28-14-21-22(30)24(37-26(33)17-9-5-2-6-10-17)23(31)27(36-21)35-20-12-11-19(29)13-18(20)15-34-25(32)16-7-3-1-4-8-16/h1-13,21-24,27-31H,14-15H2/t21-,22-,23-,24+,27-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients