(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide
PubChem CID: 71461806
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| Compound Synonyms | CHEMBL2147053 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C29H24FNO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDRNUSGUXCHKBI-MLHDVUGYSA-N |
| Fcsp3 | 0.3103448275862069 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.149 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 533.149 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 533.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.449488061538464 |
| Inchi | InChI=1S/C29H24FNO8/c1-34-27-23-17(9-21-26(27)39-13-38-21)22(15-4-7-19-20(8-15)37-12-36-19)24(18-11-35-29(33)25(18)23)28(32)31-10-14-2-5-16(30)6-3-14/h2-9,18,22,24-25H,10-13H2,1H3,(H,31,32)/t18-,22+,24-,25-/m0/s1 |
| Smiles | COC1=C2[C@@H]3[C@@H](COC3=O)[C@@H]([C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)C(=O)NCC7=CC=C(C=C7)F |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients