Basic information
- CAS
91409-49-3- Standard SMILES
O=C(CBr)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5- InChIKey
LLJPZWYDUXHCIX-HAOCKTTRSA-N- Molecular formula
- C22H27BrN2O4
- Average molar mass
- 463.4 g/mol
- Monoisotopic mass
- 462.11542
Overview
an opioid antagonist affinity label
Names & identifiers
- Preferred name
- 6-Bromoacetamido-6-desoxynaltrexone
- IUPAC
- N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-bromoacetamide
- English name
- 6-bromoacetamido-6-desoxynaltrexone
- Molecular formula
- C22H27BrN2O4
- Molecular weight
- 463.36478
Names & synonyms
6-Bromoacetamido-6-desoxynaltrexone91409-49-3RefChem:104322DTXSID60919765N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-bromoacetamide2-Bromo-N-[17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]ethanimidic acidBromo-N-[17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]ethanimidic acid
Database identifiers
- CAS
91409-49-3- PubChem CID
- 5486873
- DTXSID
DTXSID60919765
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 82 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 704
Chemistry & industry
Suppliers2 total
湖北扬信医药科技有限公司15347293736 · [email protected]
河南伊诺凯新材料有限公司15090072163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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