2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

• ChemBase ID: 210672
• Molecular Formular: C26H38N2O6
• Molecular Mass: 474.58972
• Monoisotopic Mass: 474.27298695
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C26H38N2O6/c1-15(23(31)32)27-22(30)14-34-28-18-7-10-24(3)17(13-18)5-6-19-20(24)8-11-25(4)21(19)9-12-26(25,33)16(2)29/h13,15,19-21,33H,5-12,14H2,1-4H3,(H,27,30)(H,31,32)/t15?,19-,20+,21+,24+,25+,26+/m1/s1
• InChIKey: QMHLPEHSTBFMGO-XPIKZBRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164266582
• PubChem CID: 71753245

CALCULATED PROPERTIES

• Acid pKa: 3.2543933
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.79685587
• LogD (pH = 7.4): -0.62423354
• Log P: 2.003433
• Molar Refractivity: 125.7913 cm^3
• Polarizability: 49.350624 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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