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

• ChemBase ID: 209479
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3occc3)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCc1ccco1)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C26H36N2O4/c1-25-11-9-18(28-32-16-24(30)27-15-19-4-3-13-31-19)14-17(25)5-6-20-21-7-8-23(29)26(21,2)12-10-22(20)25/h3-4,13-14,20-23,29H,5-12,15-16H2,1-2H3,(H,27,30)/t20-,21-,22-,23+,25-,26-/m0/s1
• InChIKey: VUKILELVYWEYTE-PDVSWFIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide

Database IDs

• PubChem SID: 164265389
• PubChem CID: 71753224

CALCULATED PROPERTIES

• Acid pKa: 12.758406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4284332
• LogD (pH = 7.4): 3.4322498
• Log P: 3.4323003
• Molar Refractivity: 122.5408 cm^3
• Polarizability: 47.804466 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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