Account (3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-9,10-dihydroxy-4-(isobutyryloxy)-2,2,9-trimethyl-5a-(((2-methylbutanoyl)oxy)methyl)octahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate
- Catalog No. :
- ACNXDE383
- CAS No. :
- 403613-20-7
- Molecular Formula :
- C35H48O13
- Molecular Weight :
- 676.76
IUPAC Name:(3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-9,10-dihydroxy-4-(isobutyryloxy)-2,2,9-trimethyl-5a-(((2-methylbutanoyl)oxy)methyl)octahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate
![(3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-9,10-dihydroxy-4-(isobutyryloxy)-2,2,9-trimethyl-5a-(((2-methylbutanoyl)oxy)methyl)octahydro-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)-9,10-dihydroxy-4-(isobutyryloxy)-2,2,9-trimethyl-5a-(((2-methylbutanoyl)oxy)methyl)octahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate |
|---|---|
| IUPAC Name | (3S,4S,5S,5aS,6R,7S,9S,9aS)-5-(benzoyloxy)-9,10-dihydroxy-4-(isobutyryloxy)-2,2,9-trimethyl-5a-(((2-methylbutanoyl)oxy)methyl)octahydro-2H-3,9a-methanobenzo[b]oxepine-6,7-diyl diacetate |
| Molecular Formula | C35H48O13 |
| Molecular Weight | 676.76 |
| SMILES | CCC(C)C(=O)OC[C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[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 | CHTLVJPURGFELF-KKSMYCASSA-N |
| Synonym | Angulatin E;Butanoic acid, 2-methyl-, [(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,9-trimethyl-4-(2-methyl-1-oxopropoxy)-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester |
| CAS No. | 403613-20-7 |
Synthetic Route by SureRoute
2. ACNXDE383 Molecular Building Block Synthetic Route
(3S,4S,5S,5aS,6R,7S,9S)-5-(benzoyloxy)-9,10-dihydroxy-4-(isobutyryloxy)-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)-9,10-dihydroxy-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,6,7-triyl triacetate
(3R,5S,5aS,6R,7S,9S,9aS,10R)-5a-(acetoxymethyl)-5-(benzoyloxy)-9-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,6,7,10-tetrayl tetraacetate