3'-Methoxyrocaglamide
PubChem CID: 10650014
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| Compound Synonyms | 3'-Methoxyrocaglamide, 189322-69-8, 3/'-Methoxyrocaglamide, (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide, Aglaroxin E, glaroxine E, C-3'-Methoxyrocaglamide, C30H33NO8, DTXSID001019943, AKOS032962186, (1R,2R,3S,3aR,8bS)-3a-(3,4-Dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-2-carboxamide, FS-10524 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C30H33NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKYJJPBOOAAPMV-KKPOPCGDSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.762 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.038 |
| Compound Name | 3'-Methoxyrocaglamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.221 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 535.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.738215061538464 |
| Inchi | InChI=1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24-,25-,27-,29+,30+/m1/s1 |
| Smiles | CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients