(2S)-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]propanoic acid

• ChemBase ID: 215966
• Molecular Formular: C28H44N2O10
• Molecular Mass: 568.65636
• Monoisotopic Mass: 568.29959562
• 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)N[C@H](C(=O)O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)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/C28H44N2O10/c1-14(2)13-20(23(33)29-17(5)24(34)35)30-21(31)9-10-22(32)36-25-16(4)19-8-7-15(3)18-11-12-27(6)38-26(37-25)28(18,19)40-39-27/h14-20,25-26H,7-13H2,1-6H3,(H,29,33)(H,30,31)(H,34,35)/t15-,16-,17+,18+,19+,20+,25-,26-,27+,28-/m1/s1
• InChIKey: NXGNMVVABGFORM-CQFMBXSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]propanoic acid
• IUPAC Traditional name: (2S)-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]propanoic acid

Database IDs

• PubChem SID: 164271876
• PubChem CID: 44713165

CALCULATED PROPERTIES

• Acid pKa: 4.04583
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.8197908
• LogD (pH = 7.4): 0.15312576
• Log P: 3.2853258
• Molar Refractivity: 138.2225 cm^3
• Polarizability: 56.061153 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