3-methyl-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)pentanoic acid

• ChemBase ID: 210947
• 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)NC(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=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)C
• InChI: InChI=1S/C25H39NO9/c1-6-13(2)20(21(29)30)26-18(27)9-10-19(28)31-22-15(4)17-8-7-14(3)16-11-12-24(5)33-23(32-22)25(16,17)35-34-24/h13-17,20,22-23H,6-12H2,1-5H3,(H,26,27)(H,29,30)/t13?,14-,15-,16+,17+,20?,22-,23-,24+,25?/m1/s1
• InChIKey: CFNIGCYRNHVPFF-KMAIMVEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-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)pentanoic acid
• IUPAC Traditional name: 3-methyl-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)pentanoic acid

Database IDs

• PubChem SID: 164266857
• PubChem CID: 44713131

CALCULATED PROPERTIES

• Acid pKa: 3.614855
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.0187645
• LogD (pH = 7.4): 0.56199783
• Log P: 3.8997986
• Molar Refractivity: 120.8481 cm^3
• Polarizability: 49.288673 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds