Casimiroedine
AlkaPlorer ID: AK025190
Synonym: '', 'casimiroedine', 'Casimiroedine'
IUPAC Name: (E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
Structure
SMILES: CN(CCC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=N1)C(=O)/C=C/C1=CC=CC=C1
InChI: InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
InChIKey: CSFQQZOIHVWGMN-BBAXEOEJSA-N
Reference
PubChem CID: 5281818
CAS: 5853-02-1
LOTUS: LTS0274982
SuperNatural Ⅲ: SN0054194-05
NPASS: NPC145729
Source
Properties Information
Molecule Weight: 417.4620000000001
TPSA？: 128.28
MolLogP？: -0.4301999999999988
Number of H-Donors: 4
Number of H-Acceptors: 8
RingCount: 3
Activities Information
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