4-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: 213683
• 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)CC(C)C
• Canonical SMILES: CC(CC(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/c1-13(2)12-18(21(29)30)26-19(27)8-9-20(28)31-22-15(4)17-7-6-14(3)16-10-11-24(5)33-23(32-22)25(16,17)35-34-24/h13-18,22-23H,6-12H2,1-5H3,(H,26,27)(H,29,30)/t14-,15-,16+,17+,18?,22-,23-,24+,25?/m1/s1
• InChIKey: MTOTXNDDEBPXOP-HNSNFINHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-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: 4-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: 164269593
• PubChem CID: 44713145

CALCULATED PROPERTIES

• Acid pKa: 3.618549
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9443799
• LogD (pH = 7.4): 0.48536724
• Log P: 3.8218448
• Molar Refractivity: 120.9251 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