4-{[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 207986
• Molecular Formular: C31H44N2O5
• Molecular Mass: 524.69146
• Monoisotopic Mass: 524.32502252
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCC3CCC(C(=O)O)CC3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N\OCC(=O)NCC3CCC(CC3)C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C31H44N2O5/c1-4-31(37)16-13-26-24-10-9-22-17-23(11-14-29(22,2)25(24)12-15-30(26,31)3)33-38-19-27(34)32-18-20-5-7-21(8-6-20)28(35)36/h1,17,20-21,24-26,37H,5-16,18-19H2,2-3H3,(H,32,34)(H,35,36)/b33-23-/t20?,21?,24-,25+,26+,29+,30+,31-/m1/s1
• InChIKey: MUJURHRNYCAJHF-ZSNKUDKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(1S,2R,5Z,10R,11S,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]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-({[(1S,2R,5Z,10R,11S,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]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263896
• PubChem CID: 16402018

CALCULATED PROPERTIES

• Acid pKa: 4.4385357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9318588
• LogD (pH = 7.4): 1.195533
• Log P: 3.7640612
• Molar Refractivity: 144.992 cm^3
• Polarizability: 56.617092 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