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

• ChemBase ID: 199844
• Molecular Formular: C26H38N2O7
• Molecular Mass: 490.58912
• Monoisotopic Mass: 490.26790157
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CCC(=O)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C26H38N2O7/c1-25-11-9-16(28-35-14-22(30)27-20(24(33)34)6-8-23(31)32)13-15(25)3-4-17-18-5-7-21(29)26(18,2)12-10-19(17)25/h13,17-21,29H,3-12,14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)/t17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: BKULYGKWNYMZML-XCYADFCOSA-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]pentanedioic 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]pentanedioic acid

Database IDs

• PubChem SID: 164255754
• PubChem CID: 24747747

CALCULATED PROPERTIES

• Acid pKa: 3.0666494
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.382419
• LogD (pH = 7.4): -4.280339
• Log P: 1.5055411
• Molar Refractivity: 126.9062 cm^3
• Polarizability: 49.833675 Å^3
• Polar Surface Area: 145.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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