2-({[(2R,5Z,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-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 186323
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCCc3nc[nH]c3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N/OCC(=O)NCCc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CC[C@]1(O)C#C)C
• InChI: InChI=1S/C28H38N4O3/c1-4-28(34)13-9-24-22-6-5-19-15-20(7-11-26(19,2)23(22)8-12-27(24,28)3)32-35-17-25(33)30-14-10-21-16-29-18-31-21/h1,15-16,18,22-24,34H,5-14,17H2,2-3H3,(H,29,31)(H,30,33)/b32-20-/t22?,23?,24?,26-,27-,28+/m0/s1
• InChIKey: WVKNKNKVHAFAEV-ZSVACZHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,5Z,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-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(2R,5Z,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-(1H-imidazol-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164242233
• PubChem CID: 16396550

CALCULATED PROPERTIES

• Polarizability: 52.180923 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.096747
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9294848
• LogD (pH = 7.4): 2.6718256
• Log P: 2.72392
• Molar Refractivity: 134.7517 cm^3

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds