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}-3-methylpentanoic acid

• ChemBase ID: 193725
• 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)C(CC)C)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)C(C(C)C)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)C
• InChI: InChI=1S/C34H51N3O6/c1-8-21(5)29(31(40)41)36-30(39)28(20(3)4)35-27(38)19-43-37-23-12-15-32(6)22(18-23)10-11-24-25(32)13-16-33(7)26(24)14-17-34(33,42)9-2/h2,18,20-21,24-26,28-29,42H,8,10-17,19H2,1,3-7H3,(H,35,38)(H,36,39)(H,40,41)/b37-23+/t21?,24?,25?,26?,28?,29?,32-,33-,34+/m0/s1
• InChIKey: VLQKMOAVVQSJIR-NNECEKCCSA-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}-3-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}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164249635
• PubChem CID: 16398172

CALCULATED PROPERTIES

• Acid pKa: 4.0213056
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.9143462
• LogD (pH = 7.4): 1.3126261
• Log P: 4.065217
• Molar Refractivity: 163.4752 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 Diastrereomers & E/Z Isomers
• Classification: Derivatives & analogs of Natural Compounds