Basic information
- CAS
95461-73-7- Standard SMILES
COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(C)(O)CCc4ccc(OCC(C)OC)cc4)C(C2)N(C)CCC315.[Br-].[Hg+2]- InChIKey
CLJCCYBXXQEZBO-UHFFFAOYSA-M- Molecular formula
- C35H45BrHgNO6+
- Average molar mass
- 856.2 g/mol
- Monoisotopic mass
- 856.21367
Overview
RN & structure given in first source; RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- Hybromet
- IUPAC
- 2-(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl)-4-[4-(2-methoxypropoxy)phenyl]butan-2-ol;mercury(2+);bromide
- English name
- hybromet
- Molecular formula
- C35H44BrHgNO6
- Molecular weight
- 855.23
Names & synonyms
Hybromet95461-73-7RefChem:1469662-(11,15-Dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl)-4-[4-(2-methoxypropoxy)phenyl]butan-2-ol;mercury(2+);bromideMercury, bromo(3-(4-(3-((5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)-(3R)-3-hydroxybutyl)phenoxy)-2-methoxypropyl)-(1-Hydroxy-1-methyl-3-(4-(3-(bromomercurio)-2-methoxypropoxy)phenyl)propyl)-6,14-endo-ethenotetrahydrothebaine[3-[4-[(R)-3-(4,5α-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7α-yl)-3-hydroxybutyl]phenoxy]-2-methoxypropyl]mercury(II) bromideMercury, bromo[3-[4-[3-[(5α,7α)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-(3R)-3-hydroxybutyl]phenoxy]-2-methoxypropyl]-
Database identifiers
- CAS
95461-73-7- PubChem CID
- 125331
Properties
Computed structural properties
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 1
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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