methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID: 71658233
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| Compound Synonyms | CHEMBL2332222 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q04206 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C29H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRAANIDQMLMHFL-IDAMAFBJSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -5.111 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.501 |
| Compound Name | methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.223837115789476 |
| Inchi | InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all