Phomoxanthone A hemi(ethyl acetate) hemi-hydrate
PubChem CID: 73293323
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| Compound Synonyms | HY-126640, CS-0106490, Phomoxanthone A hemi(ethyl acetate) hemi-hydrate |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,4S,4aS)-5-[(5S,6S,10aS)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C38H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCLZNQUALWMDDN-CMDKCIDSSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -5.041 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.746 |
| Compound Name | Phomoxanthone A hemi(ethyl acetate) hemi-hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 750.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1063216444444475 |
| Inchi | InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-44,47-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@]2([C@H]1OC(=O)C)COC(=O)C)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@@H]([C@@H]([C@@]6(O5)COC(=O)C)OC(=O)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients