N-[(pR,7S)-1,2,3,9-Tetramethoxy-10-oxo-5,6,7,10-tetrahydrobenzo[a]heptalene-7-yl]acetamide

HCID 11611015

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Basic information

CAS: 518-12-7
Standard SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](NC(C)=O)CC2
InChIKey: MDYALASTPGGXQH-INIZCTEOSA-N
Molecular formula: C22H25NO6
Average molar mass: 399.4 g/mol
Monoisotopic mass: 399.16818752

Names & identifiers

Preferred name: N-[(pR,7S)-1,2,3,9-Tetramethoxy-10-oxo-5,6,7,10-tetrahydrobenzo[a]heptalene-7-yl]acetamide
IUPAC: N-[(7S)-1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Names & synonyms

CHEMBL208139SCHEMBL29850152N-[(pR,7S)-1,2,3,9-Tetramethoxy-10-oxo-5,6,7,10-tetrahydrobenzo[a]heptalene-7-yl]acetamideN-[(7S)-1,2,3,9-Tetramethoxy-10-oxo-5,6,7,10-tetrahydrobenzo[a]heptalen-7-yl]acetamideN-[(7S)-1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Database identifiers

CAS: 518-12-7
PubChem CID: 11611015
DTXSID: DTXSID60875377
ChEMBL: CHEMBL208139
Nikkaji: J1.738.599B、J448.874A

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 740

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