2-{1-[1-Carboxy-2-(3'-methoxy-biphenyl-4-yl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
Basic information
- CAS
827035-62-1- Standard SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O- InChIKey
GHXROQIKFKIPRW-ORHZTSPUSA-N- Molecular formula
- C38H51NO10
- Average molar mass
- 681.8 g/mol
- Monoisotopic mass
- 681.35129682
Names & identifiers
- Preferred name
- 2-{1-[1-Carboxy-2-(3'-methoxy-biphenyl-4-yl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid
- IUPAC
- (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Names & synonyms
SCHEMBL6748266CHEMBL2312021DTXSID6010998702-{1-[1-Carboxy-2-(3'-methoxy-biphenyl-4-yl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid827035-62-1(2S)-2-hydroxy-2-[(E,1S)-1-[[(1S)-2-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-2-oxo-ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]butanedioic acid3-C-Carboxy-5-[[(1S)-1-carboxy-2-(3a(2)-methoxy[1,1a(2)-biphenyl]-4-yl)ethyl]amino]-2,4,5-trideoxy-5-C-oxo-4-[(1E)-9-oxo-1-hexadecen-1-yl]-D-erythro-pentonic acid
Database identifiers
- CAS
827035-62-1- PubChem CID
- 6480372
- DTXSID
DTXSID601099870- ChEMBL
CHEMBL2312021
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 25
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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