(2S)-3-methyl-2-[4-(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)butanamido]butanoic acid

• ChemBase ID: 215336
• 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)NCCCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(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)NCCCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H44N2O10/c1-15(2)23(24(34)35)30-21(32)7-6-14-29-20(31)10-11-22(33)36-25-17(4)19-9-8-16(3)18-12-13-27(5)38-26(37-25)28(18,19)40-39-27/h15-19,23,25-26H,6-14H2,1-5H3,(H,29,31)(H,30,32)(H,34,35)/t16-,17-,18+,19+,23+,25-,26-,27+,28-/m1/s1
• InChIKey: BGYZZUPIXBTHQV-JURHCCSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[4-(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)butanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[4-(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)butanamido]butanoic acid

Database IDs

• PubChem SID: 164271246
• PubChem CID: 44713150

CALCULATED PROPERTIES

• Acid pKa: 3.8671641
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.2382343
• LogD (pH = 7.4): -0.35463864
• Log P: 2.8756206
• Molar Refractivity: 138.505 cm^3
• Polarizability: 56.061153 Å^3
• Polar Surface Area: 158.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds