Basic information
- CAS
117833-68-8- Standard SMILES
CC(=O)O[C@@H]1O[C@H](COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O- InChIKey
JGOLGLYLAUVDFK-BNEQXWMJSA-N- Molecular formula
- C42H55N5O16
- Average molar mass
- 885.9 g/mol
- Monoisotopic mass
- 885.36438068
Names & identifiers
- Preferred name
- 6-(Tyrosylglycylglycylphenylalanylleucyl)-beta-D-glucopyranosetetraacetate
- IUPAC
- [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
- English name
- Aids003309
- Molecular formula
- C42H55N5O16
- Molecular weight
- 885.91
Names & synonyms
117833-68-86-(Tyrosylglycylglycylphenylalanylleucyl)-beta-D-glucopyranosetetraacetate1-5-beta-Neoendorphin (human), 6-ester with beta-D-glucopyranose 1,2,3,4-tetraacetateDTXSID509225616-(Tyrosylglycylglycylphenylalanylleucyl)-.beta.-D-glucopyranosetetraacetate1-5-.beta.-Neoendorphin (human), 6-ester with .beta.-D-glucopyranose 1,2,3,4-tetraacetate1,2,3,4-Tetra-O-acetyl-6-O-[(2S,5S,14S)-14-amino-5-benzyl-4,7,10,13-tetrahydroxy-15-(4-hydroxyphenyl)-2-(2-methylpropyl)-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-1-oyl]-beta-D-glucopyranose1,2,3,4-Tetra-O-acetyl-6-O-[14-amino-5-benzyl-4,7,10,13-tetrahydroxy-15-(4-hydroxyphenyl)-2-(2-methylpropyl)-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraenoyl]hexopyranoseAids003309Aids-003309
Database identifiers
- CAS
117833-68-8- PubChem CID
- 453418
- DTXSID
DTXSID50922561- Nikkaji
- J627.916C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 303 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 26
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,600
Physicochemical properties
- Boiling point
- 1064.617 · 1064.617±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.347 · 1.347±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.969 · 9.969±0.15(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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