(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N,N-dibenzyl-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide
PubChem CID: 71458222
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| Compound Synonyms | CHEMBL2147052 |
|---|---|
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N,N-dibenzyl-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 | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C36H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJPUWMROXVMWMG-FIOABOPJSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N,N-dibenzyl-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 | 605.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 605.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 605.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.813253266666668 |
| Inchi | InChI=1S/C36H31NO8/c1-40-34-30-24(15-28-33(34)45-20-44-28)29(23-12-13-26-27(14-23)43-19-42-26)31(25-18-41-36(39)32(25)30)35(38)37(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,25,29,31-32H,16-20H2,1H3/t25-,29+,31-,32-/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)N(CC7=CC=CC=C7)CC8=CC=CC=C8 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients