(1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

• ChemBase ID: 304839
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: C1CCN2[C@@H]3[C@H](C1)[C@H]([C@@H]1[C@H]([C@@H]3CC2)[C@@H](C(=O)O1)C)CC
• Canonical SMILES: CC[C@H]1[C@H]2OC(=O)[C@H]([C@H]2[C@H]2[C@H]3[C@@H]1CCCCN3CC2)C
• InChI: InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1
• InChIKey: ROIHYOJMCBKEER-FGBMJVKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^4,^1^6.0^1^1,^1^5]hexadecan-13-one
• IUPAC Traditional name: (1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^4,^1^6.0^1^1,^1^5]hexadecan-13-one
• Synonyms: Neostenine

Database IDs

• CAS Number: 477953-07-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.71983624
• LogD (pH = 7.4): -0.6808885
• Log P: 2.7810373
• Molar Refractivity: 78.2467 cm^3
• Polarizability: 31.415043 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder