2-({[(2R,10R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-phenylethyl)acetamide

• ChemBase ID: 208217
• Molecular Formular: C31H40N2O3
• Molecular Mass: 488.6609
• Monoisotopic Mass: 488.30389315
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccccc3)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C31H40N2O3/c1-4-31(35)18-14-27-25-11-10-23-20-24(12-16-29(23,2)26(25)13-17-30(27,31)3)33-36-21-28(34)32-19-15-22-8-6-5-7-9-22/h1,5-9,20,25-27,35H,10-19,21H2,2-3H3,(H,32,34)/t25-,26?,27?,29+,30+,31-/m1/s1
• InChIKey: KWAQHRNDGOWNGW-QEGVIFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,10R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-({[(2R,10R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164264127
• PubChem CID: 16402139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8049607
• LogD (pH = 7.4): 4.81247
• Log P: 4.8125668
• Molar Refractivity: 142.3747 cm^3
• Polarizability: 55.363754 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.28521

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds