Account (3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-4-((furan-3-carbonyl)oxy)-9,10-dihydroxy-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate
- Catalog No. :
- ACSDYI623
- CAS No. :
- 403505-80-6
- Molecular Formula :
- C35H42O14
- Molecular Weight :
- 686.71
IUPAC Name:(3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-4-((furan-3-carbonyl)oxy)-9,10-dihydroxy-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate
![(3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-4-((furan-3-carbonyl)oxy)-9,10-dihydroxy-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-4-((furan-3-carbonyl)oxy)-9,10-dihydroxy-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate |
|---|---|
| IUPAC Name | (3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-4-((furan-3-carbonyl)oxy)-9,10-dihydroxy-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate |
| Molecular Formula | C35H42O14 |
| Molecular Weight | 686.71 |
| SMILES | CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C2O)[C@H](OC(=O)C2=COC=C2)[C@@H](OC(=O)C2=CC=CC=C2)[C@]3(COC(=O)C(C)C)[C@H]1OC(C)=O |
| InChI Key | RIOWQBKQTCGNEP-AYXGDJHISA-N |
| Synonym | 3-Furancarboxylic acid, (3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,9-trimethyl-5a-[(2-methyl-1-oxopropoxy)methyl]-2H-3,9a-methano-1-benzoxepin-4-yl ester;Celangulin XIX |
| CAS No. | 403505-80-6 |
Synthetic Route by SureRoute
2. ACSDYI623 Molecular Building Block Synthetic Route
(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
(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)