(2S,3S,4R)-4-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butylcarbamoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid
PubChem CID: 163191311
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,4R)-4-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butylcarbamoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C35H38N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRGTYLFBJVWLAJ-VRXTUPKQSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -4.048 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.348 |
| Compound Name | (2S,3S,4R)-4-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butylcarbamoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.253 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.185500855319151 |
| Inchi | InChI=1S/C35H38N2O10/c1-21(15-18-38)32(41)36-16-7-8-17-37-33(42)29-30(22-9-5-4-6-10-22)35(34(43)44,23-11-13-24(39)14-12-23)47-27-20-25(45-2)19-26(46-3)28(27)31(29)40/h4-6,9-15,19-20,29-30,38-39H,7-8,16-18H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/b21-15+/t29-,30-,35-/m1/s1 |
| Smiles | C/C(=C\CO)/C(=O)NCCCCNC(=O)[C@@H]1[C@H]([C@](OC2=C(C1=O)C(=CC(=C2)OC)OC)(C3=CC=C(C=C3)O)C(=O)O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Dasyclada (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erophaca Baetica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pyrola Media (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Asper (Plant) Rel Props:Source_db:cmaup_ingredients