2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase ID: 210355
• Molecular Formular: C31H39FN2O3
• Molecular Mass: 506.6513632
• Monoisotopic Mass: 506.29447134
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccc(F)cc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3ccc(cc3)F)/CC[C@]12C
• InChI: InChI=1S/C31H39FN2O3/c1-4-31(36)17-13-27-25-10-7-22-19-24(11-15-29(22,2)26(25)12-16-30(27,31)3)34-37-20-28(35)33-18-14-21-5-8-23(32)9-6-21/h1,5-6,8-9,19,25-27,36H,7,10-18,20H2,2-3H3,(H,33,35)/t25-,26+,27+,29+,30+,31+/m1/s1
• InChIKey: SXYJPNIYEIALIO-BWYFLFFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10R,11S,14R,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-(4-fluorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(1S,2R,10R,11S,14R,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-(4-fluorophenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164266265
• PubChem CID: 16403252

CALCULATED PROPERTIES

• Acid pKa: 14.572667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9498916
• LogD (pH = 7.4): 4.9552007
• Log P: 4.9552684
• Molar Refractivity: 142.5911 cm^3
• Polarizability: 55.01625 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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