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]propanoic acid

• ChemBase ID: 213146
• Molecular Formular: C26H40N2O10
• Molecular Mass: 540.6032
• Monoisotopic Mass: 540.26829549
• 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
• 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
• InChI: InChI=1S/C26H40N2O10/c1-14-7-8-18-15(2)23(35-24-26(18)17(14)11-12-25(4,36-24)37-38-26)34-21(31)10-9-19(29)27-13-5-6-20(30)28-16(3)22(32)33/h14-18,23-24H,5-13H2,1-4H3,(H,27,29)(H,28,30)(H,32,33)/t14-,15?,16?,17+,18?,23?,24+,25?,26?/m1/s1
• InChIKey: UCDRKXWQRLXPTM-BTEINLRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]propanoic acid
• IUPAC Traditional name: 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]propanoic acid

Database IDs

• PubChem SID: 164269056
• PubChem CID: 16404883

CALCULATED PROPERTIES

• Acid pKa: 3.7085817
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.19759291
• LogD (pH = 7.4): -1.3138769
• Log P: 1.9881253
• Molar Refractivity: 129.5094 cm^3
• Polarizability: 52.413555 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