1-[3,5-Bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
PubChem CID: 162891553
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 | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C39H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STJMPPFZVGQIPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.31 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.399 |
| Compound Name | 1-[3,5-Bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-3-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.841741870588239 |
| Inchi | InChI=1S/C39H50O12/c1-16(2)11-25(40)28-34(46)23(14-21-31(43)19(7)38(50-9)29(36(21)48)26(41)12-17(3)4)33(45)24(35(28)47)15-22-32(44)20(8)39(51-10)30(37(22)49)27(42)13-18(5)6/h16-18,43-49H,11-15H2,1-10H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CC(C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients