4-[(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)methyl]benzoic acid

• ChemBase ID: 209104
• Molecular Formular: C27H35NO9
• Molecular Mass: 517.5681
• Monoisotopic Mass: 517.23118171
• 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)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)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/C27H35NO9/c1-15-4-9-20-16(2)24(34-25-27(20)19(15)12-13-26(3,35-25)36-37-27)33-22(30)11-10-21(29)28-14-17-5-7-18(8-6-17)23(31)32/h5-8,15-16,19-20,24-25H,4,9-14H2,1-3H3,(H,28,29)(H,31,32)/t15-,16-,19+,20+,24-,25-,26+,27?/m1/s1
• InChIKey: ONLMDXWGTBBBHZ-OZDKDAMCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265014
• PubChem CID: 44713113

CALCULATED PROPERTIES

• Acid pKa: 4.06523
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.4560769
• LogD (pH = 7.4): 0.7825731
• Log P: 3.9030433
• Molar Refractivity: 128.5418 cm^3
• Polarizability: 51.450397 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds