1-(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}butanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 208943
• Molecular Formular: C24H35NO9
• Molecular Mass: 481.536
• Monoisotopic Mass: 481.23118171
• 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)N1C(C(=O)O)CCC1
• Canonical SMILES: O=C(O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3)CCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17?,21-,22-,23+,24?/m1/s1
• InChIKey: FGGBGVLIXGEXDO-MIFPKZRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(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}butanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(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}butanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164264853
• PubChem CID: 44713112

CALCULATED PROPERTIES

• Acid pKa: 3.407291
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7597923
• LogD (pH = 7.4): -0.56066304
• Log P: 2.8404002
• Molar Refractivity: 114.9406 cm^3
• Polarizability: 46.756077 Å^3
• Polar Surface Area: 120.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds