Retuline; 16-Epimer
AlkaPlorer ID: AK312377
Synonym: Isoretuline
IUPAC Name: 1-[(12E)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
Structure
SMILES: C/C=C1/CN2CCC34C5=CC=CC=C5N(C(C)=O)C3C(CO)C1CC24
InChI: InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-
InChIKey: IJTKEUDLEABZCZ-BNNQUZSASA-N
Source
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Properties Information
Molecule Weight: 338.4510000000001
TPSA？: 43.78
MolLogP？: 2.3221
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 5
Activities Information
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