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)butanoic acid

• ChemBase ID: 212495
• Molecular Formular: C24H37NO9
• Molecular Mass: 483.55188
• Monoisotopic Mass: 483.24683177
• 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)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)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
• InChI: InChI=1S/C24H37NO9/c1-12(2)19(20(28)29)25-17(26)8-9-18(27)30-21-14(4)16-7-6-13(3)15-10-11-23(5)32-22(31-21)24(15,16)34-33-23/h12-16,19,21-22H,6-11H2,1-5H3,(H,25,26)(H,28,29)/t13-,14-,15+,16+,19?,21-,22-,23+,24?/m1/s1
• InChIKey: FSIOKLOIJYBYHX-QZFRJYLDSA-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)butanoic 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)butanoic acid

Database IDs

• PubChem SID: 164268405
• PubChem CID: 44713137

CALCULATED PROPERTIES

• Acid pKa: 3.5333412
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.4956216
• LogD (pH = 7.4): 0.09006918
• Log P: 3.45523
• Molar Refractivity: 116.2471 cm^3
• Polarizability: 47.46363 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds