6-(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)hexanoic acid

• ChemBase ID: 210692
• Molecular Formular: C25H39NO9
• Molecular Mass: 497.57846
• Monoisotopic Mass: 497.26248183
• 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)NCCCCCC(=O)O
• Canonical SMILES: O=C(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)NCCCCCC(=O)O
• InChI: InChI=1S/C25H39NO9/c1-15-8-9-18-16(2)22(32-23-25(18)17(15)12-13-24(3,33-23)34-35-25)31-21(30)11-10-19(27)26-14-6-4-5-7-20(28)29/h15-18,22-23H,4-14H2,1-3H3,(H,26,27)(H,28,29)/t15-,16-,17+,18+,22-,23-,24+,25?/m1/s1
• InChIKey: XPEVAAIZVBFUGG-PNYGHZFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(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)hexanoic acid
• IUPAC Traditional name: 6-(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)hexanoic acid

Database IDs

• PubChem SID: 164266602
• PubChem CID: 44713128

CALCULATED PROPERTIES

• Acid pKa: 4.471864
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.3481028
• LogD (pH = 7.4): 0.58218855
• Log P: 3.4137816
• Molar Refractivity: 121.414 cm^3
• Polarizability: 49.288673 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds