2-({[(2R,15S)-14-acetyl-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: 200729
• Molecular Formular: C28H40N4O3
• Molecular Mass: 480.6422
• Monoisotopic Mass: 480.31004116
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCCc5nc[nH]c5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NCCc3c[nH]cn3)C=C2CCC2C1CC[C@]1(C2CCC1C(=O)C)C
• InChI: InChI=1S/C28H40N4O3/c1-18(33)23-6-7-24-22-5-4-19-14-20(8-11-27(19,2)25(22)9-12-28(23,24)3)32-35-16-26(34)30-13-10-21-15-29-17-31-21/h14-15,17,22-25H,4-13,16H2,1-3H3,(H,29,31)(H,30,34)/t22?,23?,24?,25?,27-,28+/m0/s1
• InChIKey: QNQACIGXQHKRNE-WOYVOQFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,15S)-14-acetyl-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,15S)-14-acetyl-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: 164256639
• PubChem CID: 71753169

CALCULATED PROPERTIES

• Acid pKa: 13.096747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5588217
• LogD (pH = 7.4): 3.3031294
• Log P: 3.3552494
• Molar Refractivity: 135.5574 cm^3
• Polarizability: 52.729935 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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