2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 187716
• Molecular Formular: C32H42N2O5
• Molecular Mass: 534.68628
• Monoisotopic Mass: 534.30937245
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)Cc5ccccc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C32H42N2O5/c1-20(35)25-11-12-26-24-10-9-22-18-23(13-15-31(22,2)27(24)14-16-32(25,26)3)34-39-19-29(36)33-28(30(37)38)17-21-7-5-4-6-8-21/h4-8,18,24-28H,9-17,19H2,1-3H3,(H,33,36)(H,37,38)/t24?,25?,26?,27?,28?,31-,32+/m0/s1
• InChIKey: CYWWELYHCZFKIG-LOGQQTMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[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)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164243626
• PubChem CID: 71753115

CALCULATED PROPERTIES

• Acid pKa: 3.982861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3710666
• LogD (pH = 7.4): 1.8461648
• Log P: 4.526166
• Molar Refractivity: 149.0103 cm^3
• Polarizability: 58.2702 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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