N-Acetylcolchinol, methyl ether

HCID 242437

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Basic information

CAS: 65967-01-3
Standard SMILES: COc1ccc2c(c1)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIKey: FEPNCXXZWLXIHV-KRWDZBQOSA-N
Molecular formula: C21H25NO5
Average molar mass: 371.4 g/mol
Monoisotopic mass: 371.1732729

Names & identifiers

Preferred name: N-Acetylcolchinol, methyl ether
IUPAC: N-[(8S)-5,13,14,15-tetramethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

Names & synonyms

65967-01-3NSC-51046N-Acetylcolchinol, methyl etherMLS002702990NSC51046CHEMBL1985898SCHEMBL17288342DTXSID30984445NCI60_004229Acetamide,7-dihydro-3,9,10,11-tetramethoxy-5H-dibenzo[a,c]cyclohepten-5-yl)-, (S)-N-(3,9,10,11-Tetramethoxy-6,7-dihydro-5H-dibenzo[a,c][7]annulen-5-yl)ethanimidic acidN-[(5S)-3,9,10,11-Tetramethoxy-6,7-dihydro-5H-dibenzo[a,c][7]annulen-5-yl]ethanimidic acid

Database identifiers

CAS: 65967-01-3
PubChem CID: 242437
DTXSID: DTXSID30984445
ChEMBL: CHEMBL1985898
Nikkaji: J71.262K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 66 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 0
Complexity: 501

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