Basic information
- CAS
92398-20-4- Standard SMILES
C=C1CC2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O- InChIKey
NSWUMSODAMAGRB-ISEYGVAMSA-N- Molecular formula
- C24H27NO5
- Average molar mass
- 409.5 g/mol
- Monoisotopic mass
- 409.18892296
Names & identifiers
- Preferred name
- 6-DSMB-naltrexone
- IUPAC
- (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3'-methylidenespiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-oxolane]-2'-one
- English name
- 3,6,14-trihydroxy-6-(2-carboxyallyl)-17-(cyclopropylmethyl)morphinan gamma-lactone 4,5-epoxide
- Molecular formula
- C24H27NO5
- Molecular weight
- 409.48
Names & synonyms
6-Dsmb-naltrexoneRefChem:91391892398-20-4DTXSID50919198(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3'-methylidenespiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-oxolane]-2'-one3,6,14-Trihydroxy-6-(2-carboxyallyl)-17-(cyclopropylmethyl)morphinan gamma-lactone 4,5-epoxide(4R,4aS,7aR,12bS)-3-(Cyclopropylmethyl)-4a,9-dihydroxy-4'-methylidene-2,3,4,4a,5,6-hexahydro-1H,7aH-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxolan]-5'-one3-(Cyclopropylmethyl)-4a,9-dihydroxy-4'-methylidene-2,3,4,4a,5,6-hexahydro-1H,7aH-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxolan]-5'-oneSpiro[furan-2(5H),6'-morphinan]-5-one, 17'-(cyclopropylmethyl)-4',5'-epoxy-3,4-dihydro-3',14'-dihydroxy-4-methylene-, (5'α,6'α)- (9CI)
Database identifiers
- CAS
92398-20-4- PubChem CID
- 5486889
- DTXSID
DTXSID50919198
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 826
Physicochemical properties
- Boiling point
- 651.7 · 651.7±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 9.37 · 9.37±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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