2-[2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-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: 189864
• Molecular Formular: C32H40N2O6
• Molecular Mass: 548.6698
• Monoisotopic Mass: 548.28863701
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(c3ccccc3)O)/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(c3ccccc3)O)C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C32H40N2O6/c1-4-32(39)17-14-25-23-11-10-21-18-22(12-15-30(21,2)24(23)13-16-31(25,32)3)34-40-19-26(35)33-27(29(37)38)28(36)20-8-6-5-7-9-20/h1,5-9,18,23-25,27-28,36,39H,10-17,19H2,2-3H3,(H,33,35)(H,37,38)/t23?,24?,25?,27?,28?,30-,31-,32-/m0/s1
• InChIKey: ZBWAKFNKDRNXJH-MFEZJAOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,14R,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-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,14R,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-hydroxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164245774
• PubChem CID: 16397372

CALCULATED PROPERTIES

• Acid pKa: 3.801157
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.6593764
• LogD (pH = 7.4): 0.23146631
• Log P: 2.9141438
• Molar Refractivity: 149.4121 cm^3
• Polarizability: 58.35277 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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