2-({[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 187621
• Molecular Formular: C28H40N4O4
• Molecular Mass: 496.6416
• Monoisotopic Mass: 496.30495578
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NCCc4nc[nH]c4)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: C[C@@]12CC/C(=N/OCC(=O)NCCc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CC[C@]1(O)C(=O)C)C
• InChI: InChI=1S/C28H40N4O4/c1-18(33)28(35)12-8-24-22-5-4-19-14-20(6-10-26(19,2)23(22)7-11-27(24,28)3)32-36-16-25(34)30-13-9-21-15-29-17-31-21/h14-15,17,22-24,35H,4-13,16H2,1-3H3,(H,29,31)(H,30,34)/t22?,23?,24?,26-,27-,28-/m0/s1
• InChIKey: OTISSVUPJCZLPE-SVKPFUFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,14R,15S)-14-acetyl-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-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(2R,14R,15S)-14-acetyl-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-(1H-imidazol-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164243531
• PubChem CID: 16396871

CALCULATED PROPERTIES

• Acid pKa: 12.553279
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8130032
• LogD (pH = 7.4): 2.5557227
• Log P: 2.6078243
• Molar Refractivity: 136.9574 cm^3
• Polarizability: 53.36372 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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