(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 3-[(2-methylpropyl)carbamoyl]propanoate

• ChemBase ID: 213279
• Molecular Formular: C23H37NO7
• Molecular Mass: 439.54238
• Monoisotopic Mass: 439.25700253
• 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
• Canonical SMILES: CC(CNC(=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)C
• InChI: InChI=1S/C23H37NO7/c1-13(2)12-24-18(25)8-9-19(26)27-20-15(4)17-7-6-14(3)16-10-11-22(5)29-21(28-20)23(16,17)31-30-22/h13-17,20-21H,6-12H2,1-5H3,(H,24,25)/t14-,15-,16+,17+,20-,21-,22+,23?/m1/s1
• InChIKey: PGLPIGNVKSMLLT-VOEVVVKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 3-[(2-methylpropyl)carbamoyl]propanoate
• IUPAC Traditional name: (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 3-[(2-methylpropyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164269189
• PubChem CID: 44713141

CALCULATED PROPERTIES

• Acid pKa: 15.347329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.76529
• LogD (pH = 7.4): 3.7652903
• Log P: 3.7652903
• Molar Refractivity: 110.4172 cm^3
• Polarizability: 45.009453 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds