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-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 208716
• Molecular Formular: C30H37FN2O3
• Molecular Mass: 492.6247832
• Monoisotopic Mass: 492.27882127
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3ccc(F)cc3)/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)NCc3ccc(cc3)F)/CC[C@]12C
• InChI: InChI=1S/C30H37FN2O3/c1-4-30(35)16-13-26-24-10-7-21-17-23(11-14-28(21,2)25(24)12-15-29(26,30)3)33-36-19-27(34)32-18-20-5-8-22(31)9-6-20/h1,5-6,8-9,17,24-26,35H,7,10-16,18-19H2,2-3H3,(H,32,34)/t24-,25?,26?,28+,29+,30-/m1/s1
• InChIKey: FVYCOTAPXWJMBP-HYQJKWSXSA-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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]acetamide

Database IDs

• PubChem SID: 164264626
• PubChem CID: 16402387

CALCULATED PROPERTIES

• Acid pKa: 13.563164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.663275
• LogD (pH = 7.4): 4.666565
• Log P: 4.6666074
• Molar Refractivity: 137.8361 cm^3
• Polarizability: 53.175003 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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