2-{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-methylbutanamido}-4-methylpentanoic acid

• ChemBase ID: 193712
• Molecular Formular: C34H51N3O6
• Molecular Mass: 597.78524
• Monoisotopic Mass: 597.37778637
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)/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(=O)NC(C(=O)O)CC(C)C)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C34H51N3O6/c1-8-34(42)16-13-26-24-10-9-22-18-23(11-14-32(22,6)25(24)12-15-33(26,34)7)37-43-19-28(38)36-29(21(4)5)30(39)35-27(31(40)41)17-20(2)3/h1,18,20-21,24-27,29,42H,9-17,19H2,2-7H3,(H,35,39)(H,36,38)(H,40,41)/b37-23+/t24?,25?,26?,27?,29?,32-,33-,34+/m0/s1
• InChIKey: BKHSYWHGMBELFG-OWFQKZJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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-methylbutanamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{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-methylbutanamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164249622
• PubChem CID: 16398170

CALCULATED PROPERTIES

• Acid pKa: 4.0379777
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.8395278
• LogD (pH = 7.4): 1.2365896
• Log P: 3.977277
• Molar Refractivity: 163.5522 cm^3
• Polarizability: 64.092476 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers & E/Z Isomers
• Classification: Derivatives & analogs of Natural Compounds