Account (3S,4R,5R,5aS,6R,7S,9S,9aS)-6,7-diacetoxy-5a-(acetoxymethyl)-9,10-dihydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,5-diyl bis(furan-3-carboxylate)
- Catalog No. :
- ACREID220
- CAS No. :
- 1000784-45-1
- Molecular Formula :
- C31H36O15
- Molecular Weight :
- 648.61
IUPAC Name:(3S,4R,5R,5aS,6R,7S,9S,9aS)-6,7-diacetoxy-5a-(acetoxymethyl)-9,10-dihydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,5-diyl bis(furan-3-carboxylate)
![(3S,4R,5R,5aS,6R,7S,9S,9aS)-6,7-diacetoxy-5a-(acetoxymethyl)-9,10-dihydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,5-diyl bis(furan-3-carboxylate) structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (3S,4R,5R,5aS,6R,7S,9S,9aS)-6,7-diacetoxy-5a-(acetoxymethyl)-9,10-dihydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,5-diyl bis(furan-3-carboxylate) |
|---|---|
| IUPAC Name | (3S,4R,5R,5aS,6R,7S,9S,9aS)-6,7-diacetoxy-5a-(acetoxymethyl)-9,10-dihydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,5-diyl bis(furan-3-carboxylate) |
| Molecular Formula | C31H36O15 |
| Molecular Weight | 648.61 |
| SMILES | CC(=O)OC[C@]12[C@@H](OC(=O)C3=COC=C3)[C@H](OC(=O)C3=COC=C3)[C@@H]3C(O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O |
| InChI Key | HUEZXBAPUURQLA-MABMXEQBSA-N |
| Synonym | 3-Furancarboxylic acid, 3,3'-[(3S,4R,5R,5aS,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)-5a-[(acetyloxy)methyl]-9,10-dihydroxy-2,2,9-trimethyl-2H-3,9a-Methano-1-benzoxepin-4,5-diyl] ester;Celangulatin D |
| CAS No. | 1000784-45-1 |
Synthetic Route by SureRoute
2. ACREID220 Molecular Building Block Synthetic Route
(3R,4R,5R,5aS,6R,7S,9S,9aS)-5a-(acetoxymethyl)-4,5-bis((furan-3-carbonyl)oxy)-9-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7,10-triyl triacetate
(3R,5R,5aS,6R,7S,9S,9aS,10R)-5-((furan-3-carbonyl)oxy)-9-hydroxy-7-(isobutyryloxy)-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,6,10-triyl triacetate
(3R,5R,5aS,6R,7S,9S,9aS,10R)-5a-(acetoxymethyl)-5-((furan-3-carbonyl)oxy)-9-hydroxy-4-(isobutyryloxy)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7,10-triyl triacetate