2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)-3-phenylpropanoic acid

• ChemBase ID: 209493
• Molecular Formular: C28H37NO9
• Molecular Mass: 531.59468
• Monoisotopic Mass: 531.24683177
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C28H37NO9/c1-16-9-10-20-17(2)25(35-26-28(20)19(16)13-14-27(3,36-26)37-38-28)34-23(31)12-11-22(30)29-21(24(32)33)15-18-7-5-4-6-8-18/h4-8,16-17,19-21,25-26H,9-15H2,1-3H3,(H,29,30)(H,32,33)/t16-,17-,19+,20+,21?,25-,26-,27+,28?/m1/s1
• InChIKey: TVNRJHJCDOMWKB-PQABASIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265403
• PubChem CID: 44713117

CALCULATED PROPERTIES

• Acid pKa: 3.5766451
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.3061788
• LogD (pH = 7.4): 0.87301284
• Log P: 4.224061
• Molar Refractivity: 131.8705 cm^3
• Polarizability: 53.30981 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds