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

• ChemBase ID: 220715
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(=O)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)NCC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C25H34N2O5/c1-4-25(31)12-9-20-18-6-5-16-13-17(27-32-15-21(28)26-14-22(29)30)7-10-23(16,2)19(18)8-11-24(20,25)3/h1,13,18-20,31H,5-12,14-15H2,2-3H3,(H,26,28)(H,29,30)/t18?,19?,20?,23-,24-,25+/m0/s1
• InChIKey: JQASNYDWCUYKKR-LDGXGUHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,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]acetic acid
• IUPAC Traditional name: [2-({[(2R,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]acetic acid

Database IDs

• PubChem SID: 164276625
• PubChem CID: 42648651

CALCULATED PROPERTIES

• Acid pKa: 3.1908154
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.28879413
• LogD (pH = 7.4): -1.0954303
• Log P: 1.5264063
• Molar Refractivity: 119.0917 cm^3
• Polarizability: 46.32 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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