(2R)-1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-[(2R)-2-methylbutanoyl]phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one
PubChem CID: 163189525
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-[(2R)-2-methylbutanoyl]phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C39H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIUFSTUJUGRCHE-KZNAEPCWSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.082 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.773 |
| Compound Name | (2R)-1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-[(2R)-2-methylbutanoyl]phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.093741870588238 |
| Inchi | InChI=1S/C39H50O12/c1-11-16(4)28(40)25-34(46)23(14-21-31(43)19(7)38(50-9)26(36(21)48)29(41)17(5)12-2)33(45)24(35(25)47)15-22-32(44)20(8)39(51-10)27(37(22)49)30(42)18(6)13-3/h16-18,43-49H,11-15H2,1-10H3/t16-,17-,18-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)[C@H](C)CC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)[C@H](C)CC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients