Account (3R,5S,5aS,6S,9S,9aS,10R)-9-Hydroxy-2,2,5a,9-tetramethyl-10-(nicotinoyloxy)octahydro-2H-3,9a-methanobenzo[b]oxepine-5,6-diyl dibenzoate
- Catalog No. :
- ACBNGK986
- CAS No. :
- 114542-54-0
- Molecular Formula :
- C35H37NO8
- Molecular Weight :
- 599.68
IUPAC Name:(3R,5S,5aS,6S,9S,9aS,10R)-9-hydroxy-2,2,5a,9-tetramethyl-10-(nicotinoyloxy)octahydro-2H-3,9a-methanobenzo[b]oxepine-5,6-diyl dibenzoate
![(3R,5S,5aS,6S,9S,9aS,10R)-9-Hydroxy-2,2,5a,9-tetramethyl-10-(nicotinoyloxy)octahydro-2H-3,9a-methanobenzo[b]oxepine-5,6-diyl dibenzoate structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (3R,5S,5aS,6S,9S,9aS,10R)-9-Hydroxy-2,2,5a,9-tetramethyl-10-(nicotinoyloxy)octahydro-2H-3,9a-methanobenzo[b]oxepine-5,6-diyl dibenzoate |
|---|---|
| IUPAC Name | (3R,5S,5aS,6S,9S,9aS,10R)-9-hydroxy-2,2,5a,9-tetramethyl-10-(nicotinoyloxy)octahydro-2H-3,9a-methanobenzo[b]oxepine-5,6-diyl dibenzoate |
| MDL No. | MFCD31557733 |
| Molecular Formula | C35H37NO8 |
| Molecular Weight | 599.68 |
| SMILES | CC1(C)O[C@]23[C@H](OC(=O)C4=CN=CC=C4)[C@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]2(C)[C@@H](OC(=O)C1=CC=CC=C1)CC[C@]3(C)O |
| InChI Key | MZSHQEJWMYSZEP-IMIUDZSCSA-N |
| Synonym | Regelidine;3-Pyridinecarboxylic acid (3R,5S,5aS,6S,9S,9aS,10R)-5,6-bis(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester;TWHR 3;(3R,5S,5aS,6S,9S,9aS,10R)-9-Hydroxy-2,2,5a,9-tetramethyl-10-(nicotinoyloxy)octahydro-2H-3,9a-methanobenzo[b]oxepine-5,6-diyl dibenzoate |
| CAS No. | 114542-54-0 |
| PubChem CID | 13968328 |
Synthetic Route by SureRoute
2. ACBNGK986 Molecular Building Block Synthetic Route
(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
(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