2-[2-({[(2R,5E,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-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 185469
• Molecular Formular: C29H38N4O5
• Molecular Mass: 522.63582
• Monoisotopic Mass: 522.28422034
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc3nc[nH]c3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N\OCC(=O)NC(C(=O)O)Cc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CC[C@]1(O)C#C)C
• InChI: InChI=1S/C29H38N4O5/c1-4-29(37)12-9-23-21-6-5-18-13-19(7-10-27(18,2)22(21)8-11-28(23,29)3)33-38-16-25(34)32-24(26(35)36)14-20-15-30-17-31-20/h1,13,15,17,21-24,37H,5-12,14,16H2,2-3H3,(H,30,31)(H,32,34)(H,35,36)/b33-19+/t21?,22?,23?,24?,27-,28-,29+/m0/s1
• InChIKey: OUUKRAIZMNAQPJ-OQXWWJTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,5E,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-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,5E,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-(1H-imidazol-4-yl)propanoic acid

Database IDs

• PubChem SID: 164241379
• PubChem CID: 16396303

CALCULATED PROPERTIES

• Acid pKa: 3.0956273
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.0957838
• LogD (pH = 7.4): 0.245101
• Log P: 1.1164892
• Molar Refractivity: 140.5816 cm^3
• Polarizability: 54.57531 Å^3
• Polar Surface Area: 136.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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