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Basic information
- Standard SMILES
COc1ccc2c3c1O[C@H]1C(OC(=O)CCCC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314- InChIKey
YYKKBCVNHUAWMP-NVHRKQFISA-N- Molecular formula
- C27H35NO7
- Average molar mass
- 485.6 g/mol
- Monoisotopic mass
- 485.24135246
Names & identifiers
- Preferred name
- Pentanedioic acid tert-butyl ester 3-methoxy-14-hydroxy-6,7-didehydro-4,5alpha-epoxy-17-methylmorphinan-6-yl ester
- IUPAC
- 1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 5-O-tert-butyl pentanedioate
Names & synonyms
YYKKBCVNHUAWMP-NVHRKQFISA-Npentanedioic acid tert-butyl ester 3-methoxy-14-hydroxy-6,7-didehydro-4,5alpha-epoxy-17-methylmorphinan-6-yl ester
Database identifiers
- PubChem CID
- 86614799
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 896
Related reactions
1 records
Compound notes
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