Account (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
- Catalog No. :
- ACPQVJ087
- CAS No. :
- 1000784-44-0
- Molecular Formula :
- C32H42O13
- Molecular Weight :
- 634.67
IUPAC Name:(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
![(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 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-5a-((isobutyryloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,6,7-triyl triacetate |
|---|---|
| IUPAC Name | (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 |
| Molecular Formula | C32H42O13 |
| Molecular Weight | 634.67 |
| SMILES | CC(=O)O[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@]2(COC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]23OC(C)(C)[C@H]1C3O |
| InChI Key | QCSQJHAIHSGQLC-DHDOOOSMSA-N |
| Synonym | Propanoic acid, 2-methyl-, [(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-4,6,7-tris(acetyloxy)-5-(benzoyloxy)octahydro-9,10-dihydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester;Celangulatin C |
| CAS No. | 1000784-44-0 |
Synthetic Route by SureRoute
2. ACPQVJ087 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
(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
(3R,5S,5aR,6R,7S,9S,9aS,10R)-5a-(acetoxymethyl)-5,10-bis(benzoyloxy)-9-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methanobenzo[b]oxepine-4,6,7-triyl triacetate