(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)methyl]-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide
PubChem CID: 71456383
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| Compound Synonyms | CHEMBL2147054 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)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 | 4.9 |
| Is Pains | False |
| Molecular Formula | C29H23Cl2NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSTLVKVCGRAURT-HJEAMYMESA-N |
| Fcsp3 | 0.3103448275862069 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)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 | 583.08 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 583.08 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.481029600000001 |
| Inchi | InChI=1S/C29H23Cl2NO8/c1-35-27-23-15(8-21-26(27)40-12-39-21)22(14-3-5-19-20(7-14)38-11-37-19)24(16-10-36-29(34)25(16)23)28(33)32-9-13-2-4-17(30)18(31)6-13/h2-8,16,22,24-25H,9-12H2,1H3,(H,32,33)/t16-,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)Cl)Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients