(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide
PubChem CID: 71458218
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| Compound Synonyms | CHEMBL2146940 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-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 | 2.7 |
| Is Pains | False |
| Molecular Formula | C27H23NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLFYIJBVHHUEKQ-MWHIGSEQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-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 | 505.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 505.137 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 505.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.644169800000001 |
| Inchi | InChI=1S/C27H23NO9/c1-31-25-21-15(8-19-24(25)37-12-36-19)20(13-4-5-17-18(7-13)35-11-34-17)22(16-10-33-27(30)23(16)21)26(29)28-9-14-3-2-6-32-14/h2-8,16,20,22-23H,9-12H2,1H3,(H,28,29)/t16-,20+,22-,23-/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=CO7 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients