(1R,2S,3R,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID: 11562474
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| Compound Synonyms | SCHEMBL751061 |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3R,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C29H31NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAPAQENNNINUPW-YVOYMEIZSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.601 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.228 |
| Compound Name | (1R,2S,3R,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 505.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6554154000000025 |
| Inchi | InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26+,28-,29-/m0/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)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients