2-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanoic acid

• ChemBase ID: 193303
• Molecular Formular: C26H40N2O5
• Molecular Mass: 460.6062
• Monoisotopic Mass: 460.29372239
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(C)C)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C26H40N2O5/c1-15(2)23(24(31)32)27-22(30)14-33-28-17-9-11-25(3)16(13-17)5-6-18-19-7-8-21(29)26(19,4)12-10-20(18)25/h13,15,18-21,23,29H,5-12,14H2,1-4H3,(H,27,30)(H,31,32)/t18?,19?,20?,21?,23?,25-,26-/m0/s1
• InChIKey: LTZTXAMQQZBEQH-LHZYVYBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,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-methylbutanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,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-methylbutanoic acid

Database IDs

• PubChem SID: 164249213
• PubChem CID: 71753145

CALCULATED PROPERTIES

• Acid pKa: 3.9697795
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8085772
• LogD (pH = 7.4): 0.2894741
• Log P: 2.9693675
• Molar Refractivity: 125.1114 cm^3
• Polarizability: 49.244934 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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