(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-4-(imidazole-1-carbonyl)-10-methoxy-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[6,7-f][1,3]benzodioxol-1-one
PubChem CID: 71449257
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| Compound Synonyms | CHEMBL2146941 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-4-(imidazole-1-carbonyl)-10-methoxy-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[6,7-f][1,3]benzodioxol-1-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C25H20N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEJHABVZNAZWTD-KGSNELEXSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-4-(imidazole-1-carbonyl)-10-methoxy-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[6,7-f][1,3]benzodioxol-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.122 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 476.122 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.464362771428573 |
| Inchi | InChI=1S/C25H20N2O8/c1-30-23-19-13(7-17-22(23)35-11-34-17)18(12-2-3-15-16(6-12)33-10-32-15)20(14-8-31-25(29)21(14)19)24(28)27-5-4-26-9-27/h2-7,9,14,18,20-21H,8,10-11H2,1H3/t14-,18+,20-,21-/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)N7C=CN=C7 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients