3-(2,2-dimethyloxan-4-yl)-3-(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)propanoic acid

• ChemBase ID: 213227
• Molecular Formular: C29H45NO10
• Molecular Mass: 567.6683
• Monoisotopic Mass: 567.30434665
• 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)NC(CC(=O)O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=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/C29H45NO10/c1-16-6-7-20-17(2)25(37-26-29(20)19(16)10-12-28(5,38-26)39-40-29)36-24(34)9-8-22(31)30-21(14-23(32)33)18-11-13-35-27(3,4)15-18/h16-21,25-26H,6-15H2,1-5H3,(H,30,31)(H,32,33)/t16-,17-,18?,19+,20+,21?,25-,26-,28+,29?/m1/s1
• InChIKey: BZDDSQKYWNEMFG-XQWBWVOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-(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)propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-(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)propanoic acid

Database IDs

• PubChem SID: 164269137
• PubChem CID: 44663734

CALCULATED PROPERTIES

• Acid pKa: 4.2203255
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.1152132
• LogD (pH = 7.4): 0.39515957
• Log P: 3.4146888
• Molar Refractivity: 139.4777 cm^3
• Polarizability: 56.62413 Å^3
• Polar Surface Area: 138.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds