2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)pentanamido]acetic acid

• ChemBase ID: 215977
• Molecular Formular: C27H42N2O10
• Molecular Mass: 554.62978
• Monoisotopic Mass: 554.28394555
• SMILES: [C@]123[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)N[C@H](C(=O)NCC(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)C
• InChI: InChI=1S/C27H42N2O10/c1-14(2)12-19(23(34)28-13-21(31)32)29-20(30)8-9-22(33)35-24-16(4)18-7-6-15(3)17-10-11-26(5)37-25(36-24)27(17,18)39-38-26/h14-19,24-25H,6-13H2,1-5H3,(H,28,34)(H,29,30)(H,31,32)/t15-,16-,17+,18+,19+,24-,25-,26+,27-/m1/s1
• InChIKey: DBQKXRKTQPZTFZ-PGFCEFEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-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)pentanamido]acetic acid
• IUPAC Traditional name: [(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-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)pentanamido]acetic acid

Database IDs

• PubChem SID: 164271887
• PubChem CID: 44713167

CALCULATED PROPERTIES

• Acid pKa: 4.032151
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.2379209
• LogD (pH = 7.4): -0.42378232
• Log P: 2.7165616
• Molar Refractivity: 133.7286 cm^3
• Polarizability: 54.23673 Å^3
• Polar Surface Area: 158.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds