2-(4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-phenylpropanoic acid

• ChemBase ID: 198533
• Molecular Formular: C32H43NO6
• Molecular Mass: 537.68692
• Monoisotopic Mass: 537.3090381
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCC(=O)NC(C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C32H43NO6/c1-31-16-14-22(34)19-21(31)8-9-23-24-10-11-27(32(24,2)17-15-25(23)31)39-29(36)13-12-28(35)33-26(30(37)38)18-20-6-4-3-5-7-20/h3-7,21,23-27H,8-19H2,1-2H3,(H,33,35)(H,37,38)/t21?,23?,24?,25?,26?,27?,31-,32-/m0/s1
• InChIKey: VOEPPBMZZPJBHY-XHROQGBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164254443
• PubChem CID: 16399198

CALCULATED PROPERTIES

• Acid pKa: 3.63297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.933509
• LogD (pH = 7.4): 1.4658045
• Log P: 4.7970533
• Molar Refractivity: 145.5643 cm^3
• Polarizability: 57.868336 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds