(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

• ChemBase ID: 304605
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: C\1(=C/C)/C(=O)O[C@H]2[C@H]3C(=CCN3CC2)COC(=O)[C@@](C(=C)C1)(O)C
• Canonical SMILES: C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
• InChI: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
• InChIKey: FCEVNJIUIMLVML-QPSVUOIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-ene-3,8-dione
• IUPAC Traditional name: seneciphylline
• Synonyms: Seneciphylline

Database IDs

• CAS Number: 480-81-9

CALCULATED PROPERTIES

• Acid pKa: 12.037834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2659441
• LogD (pH = 7.4): 1.1854213
• Log P: 1.3741705
• Molar Refractivity: 89.1071 cm^3
• Polarizability: 34.67762 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0