3-hydroxy-2-[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)butanamido]butanoic acid

• ChemBase ID: 213760
• Molecular Formular: C27H42N2O11
• Molecular Mass: 570.62918
• Monoisotopic Mass: 570.27886017
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NCCCC(=O)NC(C(=O)O)C(O)C
• Canonical SMILES: O=C(CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)NCCCC(=O)NC(C(=O)O)C(O)C
• InChI: InChI=1S/C27H42N2O11/c1-14-7-8-18-15(2)24(37-25-27(18)17(14)11-12-26(4,38-25)39-40-27)36-21(33)10-9-19(31)28-13-5-6-20(32)29-22(16(3)30)23(34)35/h14-18,22,24-25,30H,5-13H2,1-4H3,(H,28,31)(H,29,32)(H,34,35)/t14-,15?,16?,17+,18?,22?,24?,25+,26?,27?/m1/s1
• InChIKey: NVIFNUDEDQJOMS-PERNXSPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[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)butanamido]butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-[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)butanamido]butanoic acid

Database IDs

• PubChem SID: 164269670
• PubChem CID: 16405198

CALCULATED PROPERTIES

• Acid pKa: 3.62465
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -0.5138085
• LogD (pH = 7.4): -1.976498
• Log P: 1.3577905
• Molar Refractivity: 135.4719 cm^3
• Polarizability: 54.91652 Å^3
• Polar Surface Area: 178.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds