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

• ChemBase ID: 189825
• Molecular Formular: C31H39NO6
• Molecular Mass: 521.64446
• Monoisotopic Mass: 521.27773797
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H39NO6/c1-30-15-13-22(33)17-21(30)7-8-23-24-9-10-26(31(24,2)16-14-25(23)30)38-28(35)12-11-27(34)32-18-19-3-5-20(6-4-19)29(36)37/h3-6,17,23-26H,7-16,18H2,1-2H3,(H,32,34)(H,36,37)/t23?,24?,25?,26?,30-,31-/m0/s1
• InChIKey: UERBGZSPLHPNNH-HNFVTTJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(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)methyl]benzoic acid
• IUPAC Traditional name: 4-[(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)methyl]benzoic acid

Database IDs

• PubChem SID: 164245735
• PubChem CID: 16397362

CALCULATED PROPERTIES

• Acid pKa: 4.06523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9832346
• LogD (pH = 7.4): 1.3097309
• Log P: 4.430201
• Molar Refractivity: 143.0623 cm^3
• Polarizability: 55.75452 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds