2-[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)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 186363
• Molecular Formular: C32H40N2O5
• Molecular Mass: 532.6704
• Monoisotopic Mass: 532.29372239
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)O)Cc3ccccc3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NC(C(=O)O)Cc3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C32H40N2O5/c1-4-32(38)17-14-26-24-11-10-22-19-23(12-15-30(22,2)25(24)13-16-31(26,32)3)34-39-20-28(35)33-27(29(36)37)18-21-8-6-5-7-9-21/h1,5-9,19,24-27,38H,10-18,20H2,2-3H3,(H,33,35)(H,36,37)/b34-23-/t24?,25?,26?,27?,30-,31-,32+/m0/s1
• InChIKey: BRMYGJSSEIVGQU-WIJCWCIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242273
• PubChem CID: 16396562

CALCULATED PROPERTIES

• Acid pKa: 3.9345336
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7409403
• LogD (pH = 7.4): 1.2147762
• Log P: 3.92912
• Molar Refractivity: 148.2046 cm^3
• Polarizability: 57.721348 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds