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

• ChemBase ID: 187467
• Molecular Formular: C28H43N3O6
• Molecular Mass: 517.65752
• Monoisotopic Mass: 517.31518611
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC2)CCC2C1CC[C@]1(C2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)C(C)C)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C
• InChI: InChI=1S/C28H43N3O6/c1-16(2)25(26(35)36)30-23(33)14-29-24(34)15-37-31-18-9-11-27(3)17(13-18)5-6-19-20-7-8-22(32)28(20,4)12-10-21(19)27/h13,16,19-22,25,32H,5-12,14-15H2,1-4H3,(H,29,34)(H,30,33)(H,35,36)/t19?,20?,21?,22-,25?,27+,28+/m1/s1
• InChIKey: UIDVJMXFGYZPGV-IYESEEDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,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]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,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]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164243377
• PubChem CID: 71753112

CALCULATED PROPERTIES

• Acid pKa: 3.8141308
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.59089845
• LogD (pH = 7.4): -0.8617873
• Log P: 1.8437415
• Molar Refractivity: 137.9149 cm^3
• Polarizability: 54.16929 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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