2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)propanoic acid

• ChemBase ID: 193826
• Molecular Formular: C26H37NO6
• Molecular Mass: 459.57508
• Monoisotopic Mass: 459.26208791
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C26H37NO6/c1-15(24(31)32)27-22(29)8-9-23(30)33-21-7-6-19-18-5-4-16-14-17(28)10-12-25(16,2)20(18)11-13-26(19,21)3/h14-15,18-21H,4-13H2,1-3H3,(H,27,29)(H,31,32)/t15?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: WHJLNJKELQXEJE-IVIPKCIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)propanoic acid
• IUPAC Traditional name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)propanoic acid

Database IDs

• PubChem SID: 164249736
• PubChem CID: 16398189

CALCULATED PROPERTIES

• Acid pKa: 3.419724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0261881
• LogD (pH = 7.4): -0.30295345
• Log P: 3.0948925
• Molar Refractivity: 121.772 cm^3
• Polarizability: 48.065613 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds