2,5-dioxopyrrolidin-1-yl (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 butanedioate

• ChemBase ID: 213239
• Molecular Formular: C23H31NO10
• Molecular Mass: 481.49294
• Monoisotopic Mass: 481.1947962
• 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)ON1C(=O)CCC1=O
• 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)ON1C(=O)CCC1=O
• InChI: InChI=1S/C23H31NO10/c1-12-4-5-15-13(2)20(30-21-23(15)14(12)10-11-22(3,31-21)33-34-23)29-18(27)8-9-19(28)32-24-16(25)6-7-17(24)26/h12-15,20-21H,4-11H2,1-3H3/t12-,13-,14+,15+,20-,21-,22+,23?/m1/s1
• InChIKey: BZZYSRVESVGKMF-JAAGHRNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (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 butanedioate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (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 butanedioate

Database IDs

• PubChem SID: 164269149
• PubChem CID: 44713140

CALCULATED PROPERTIES

• Acid pKa: 17.709038
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.473839
• LogD (pH = 7.4): 2.473839
• Log P: 2.473839
• Molar Refractivity: 110.5079 cm^3
• Polarizability: 45.319824 Å^3
• Polar Surface Area: 126.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds