2-hydroxy-3,3-dimethyl-4-(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)butanoic acid

• ChemBase ID: 209372
• Molecular Formular: C25H39NO10
• Molecular Mass: 513.57786
• Monoisotopic Mass: 513.25739645
• 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)NCC(C(C(=O)O)O)(C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)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/C25H39NO10/c1-13-6-7-16-14(2)21(33-22-25(16)15(13)10-11-24(5,34-22)35-36-25)32-18(28)9-8-17(27)26-12-23(3,4)19(29)20(30)31/h13-16,19,21-22,29H,6-12H2,1-5H3,(H,26,27)(H,30,31)/t13-,14-,15+,16+,19?,21-,22-,24+,25?/m1/s1
• InChIKey: WGDPAPIDNOMNEH-WNAROUGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,3-dimethyl-4-(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)butanoic acid
• IUPAC Traditional name: 2-hydroxy-3,3-dimethyl-4-(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)butanoic acid

Database IDs

• PubChem SID: 164265282
• PubChem CID: 44713116

CALCULATED PROPERTIES

• Acid pKa: 3.6618085
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.71673
• LogD (pH = 7.4): -0.7680116
• Log P: 2.5524595
• Molar Refractivity: 122.4199 cm^3
• Polarizability: 49.964764 Å^3
• Polar Surface Area: 149.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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