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-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 202045
• Molecular Formular: C32H42N2O6
• Molecular Mass: 550.68568
• Monoisotopic Mass: 550.30428707
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)C(c5ccccc5)O)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NC(C(c1ccccc1)O)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C32H42N2O6/c1-19(35)24-11-12-25-23-10-9-21-17-22(13-15-31(21,2)26(23)14-16-32(24,25)3)34-40-18-27(36)33-28(30(38)39)29(37)20-7-5-4-6-8-20/h4-8,17,23-26,28-29,37H,9-16,18H2,1-3H3,(H,33,36)(H,38,39)/t23?,24?,25?,26?,28?,29?,31-,32+/m0/s1
• InChIKey: QMTROCXDTJEAQE-HVBGJXORSA-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-hydroxy-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-hydroxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164257955
• PubChem CID: 71753177

CALCULATED PROPERTIES

• Acid pKa: 3.2707124
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.2884502
• LogD (pH = 7.4): 0.8629416
• Log P: 3.4895873
• Molar Refractivity: 150.2178 cm^3
• Polarizability: 58.90039 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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