methyl 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-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: 209106
• Molecular Formular: C28H40N4O5
• Molecular Mass: 512.641
• Monoisotopic Mass: 512.2998704
• 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@H]1O)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C28H40N4O5/c1-27-10-8-18(32-37-15-25(34)31-23(26(35)36-3)13-19-14-29-16-30-19)12-17(27)4-5-20-21-6-7-24(33)28(21,2)11-9-22(20)27/h12,14,16,20-24,33H,4-11,13,15H2,1-3H3,(H,29,30)(H,31,34)/b32-18+/t20-,21-,22-,23?,24+,27-,28-/m0/s1
• InChIKey: PJPCYEHVXAIXOO-PAARCSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-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,14R,15S)-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: 164265016
• PubChem CID: 16402607

CALCULATED PROPERTIES

• Acid pKa: 11.8455305
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6212164
• LogD (pH = 7.4): 2.3576448
• Log P: 2.407902
• Molar Refractivity: 137.8809 cm^3
• Polarizability: 54.07677 Å^3
• Polar Surface Area: 125.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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