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]-2-phenylacetic acid

• ChemBase ID: 186044
• Molecular Formular: C31H38N2O5
• Molecular Mass: 518.64382
• Monoisotopic Mass: 518.27807233
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)O)c3ccccc3)/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(c3ccccc3)C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C31H38N2O5/c1-4-31(37)17-14-25-23-11-10-21-18-22(12-15-29(21,2)24(23)13-16-30(25,31)3)33-38-19-26(34)32-27(28(35)36)20-8-6-5-7-9-20/h1,5-9,18,23-25,27,37H,10-17,19H2,2-3H3,(H,32,34)(H,35,36)/b33-22-/t23?,24?,25?,27?,29-,30-,31+/m0/s1
• InChIKey: QYBSXKYHQWICLF-CERJOXLHSA-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]-2-phenylacetic acid
• IUPAC Traditional name: [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](phenyl)acetic acid

Database IDs

• PubChem SID: 164241954
• PubChem CID: 16396452

CALCULATED PROPERTIES

• Acid pKa: 3.8258605
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2934883
• LogD (pH = 7.4): 0.8632737
• Log P: 3.534984
• Molar Refractivity: 143.4496 cm^3
• Polarizability: 55.878567 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds