2,5-dioxopyrrolidin-1-yl 4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)butanoate

• ChemBase ID: 214152
• Molecular Formular: C27H38N2O11
• Molecular Mass: 566.59742
• Monoisotopic Mass: 566.24756005
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)NCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C27H38N2O11/c1-15-6-7-18-16(2)24(36-25-27(18)17(15)12-13-26(3,37-25)39-40-27)35-22(33)11-8-19(30)28-14-4-5-23(34)38-29-20(31)9-10-21(29)32/h15-18,24-25H,4-14H2,1-3H3,(H,28,30)/t15-,16?,17+,18?,24?,25+,26?,27?/m1/s1
• InChIKey: LJOLTXORUZLCQZ-URXAJUKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 4-(4-oxo-4-{[(4S,5R,12S)-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)butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 4-(4-oxo-4-{[(4S,5R,12S)-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)butanoate

Database IDs

• PubChem SID: 164270062
• PubChem CID: 16405287

CALCULATED PROPERTIES

• Acid pKa: 15.074153
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.8942297
• LogD (pH = 7.4): 1.8942298
• Log P: 1.8942298
• Molar Refractivity: 132.7658 cm^3
• Polarizability: 53.913113 Å^3
• Polar Surface Area: 156.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds