2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone
PubChem CID: 6918504
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Antibiotic L 783277, (4S,6Z,9S,10R)-9,10,18-Trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione, 2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone, L-783277, CHEBI:182752, AKOS040734347, NCGC00347789-02, L 783,277, (5R,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-7,13-dione |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,6Z,9S,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXPNJMHRUZCEAP-OVOCMQAOSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.063 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.423 |
| Compound Name | 2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7727120307692315 |
| Inchi | InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3,7,9-11,15,18,21-23H,4-6,8H2,1-2H3/b7-3-/t11-,15+,18+/m0/s1 |
| Smiles | C[C@H]1C/C=C\C(=O)[C@H]([C@@H](CCCC2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients