(2S)-2-(4-oxo-4-{[(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]oxy}butanamido)pentanedioic acid

• ChemBase ID: 214866
• Molecular Formular: C24H35NO11
• Molecular Mass: 513.5348
• Monoisotopic Mass: 513.22101095
• 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)N[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C24H35NO11/c1-12-4-5-15-13(2)21(33-22-24(15)14(12)10-11-23(3,34-22)35-36-24)32-19(29)9-7-17(26)25-16(20(30)31)6-8-18(27)28/h12-16,21-22H,4-11H2,1-3H3,(H,25,26)(H,27,28)(H,30,31)/t12-,13-,14+,15+,16+,21-,22-,23+,24?/m1/s1
• InChIKey: KBMWSQFYOSGIPO-ONSFFTSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-oxo-4-{[(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]oxy}butanamido)pentanedioic acid
• IUPAC Traditional name: (2S)-2-(4-oxo-4-{[(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]oxy}butanamido)pentanedioic acid

Database IDs

• PubChem SID: 164270776
• PubChem CID: 44713148

CALCULATED PROPERTIES

• Acid pKa: 3.1467226
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -1.6161933
• LogD (pH = 7.4): -4.42427
• Log P: 2.2145839
• Molar Refractivity: 118.0419 cm^3
• Polarizability: 48.125504 Å^3
• Polar Surface Area: 166.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds