5-[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]pentanoic acid

• ChemBase ID: 208421
• Molecular Formular: C26H40N2O5
• Molecular Mass: 460.6062
• Monoisotopic Mass: 460.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(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)NCCCCC(=O)O
• InChI: InChI=1S/C26H40N2O5/c1-25-12-10-18(28-33-16-23(30)27-14-4-3-5-24(31)32)15-17(25)6-7-19-20-8-9-22(29)26(20,2)13-11-21(19)25/h15,19-22,29H,3-14,16H2,1-2H3,(H,27,30)(H,31,32)/b28-18+/t19-,20-,21-,22+,25-,26-/m0/s1
• InChIKey: YVWODNONGPVXJE-LPGRUMAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[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]pentanoic acid
• IUPAC Traditional name: 5-[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]pentanoic acid

Database IDs

• PubChem SID: 164264331
• PubChem CID: 16402240

CALCULATED PROPERTIES

• Acid pKa: 4.2437162
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7054695
• LogD (pH = 7.4): 0.0161271
• Log P: 2.6948504
• Molar Refractivity: 125.6773 cm^3
• Polarizability: 49.244934 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds