methyl 2-[2-({[(1S,2R,5E,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]-3-(1H-imidazol-4-yl)propanoate

• ChemBase ID: 208829
• Molecular Formular: C30H40N4O5
• Molecular Mass: 536.6624
• Monoisotopic Mass: 536.2998704
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3nc[nH]c3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N\OCC(=O)NC(C(=O)OC)Cc3c[nH]cn3)/C=C2CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(O)C#C)C
• InChI: InChI=1S/C30H40N4O5/c1-5-30(37)13-10-24-22-7-6-19-14-20(8-11-28(19,2)23(22)9-12-29(24,30)3)34-39-17-26(35)33-25(27(36)38-4)15-21-16-31-18-32-21/h1,14,16,18,22-25,37H,6-13,15,17H2,2-4H3,(H,31,32)(H,33,35)/b34-20+/t22-,23+,24+,25?,28+,29+,30-/m1/s1
• InChIKey: VWNXXDRIBVHHMQ-NIXLOSNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5E,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]-3-(1H-imidazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(1S,2R,5E,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]-3-(1H-imidazol-4-yl)propanoate

Database IDs

• PubChem SID: 164264739
• PubChem CID: 16402451

CALCULATED PROPERTIES

• Acid pKa: 11.8455305
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7737225
• LogD (pH = 7.4): 2.509505
• Log P: 2.5597537
• Molar Refractivity: 145.3507 cm^3
• Polarizability: 56.658627 Å^3
• Polar Surface Area: 125.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds