(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-methoxy-2-oxo-1-phenylethyl)carbamoyl]propanoate

• ChemBase ID: 212989
• Molecular Formular: C28H37NO9
• Molecular Mass: 531.59468
• Monoisotopic Mass: 531.24683177
• 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(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=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/C28H37NO9/c1-16-10-11-20-17(2)25(35-26-28(20)19(16)14-15-27(3,36-26)37-38-28)34-22(31)13-12-21(30)29-23(24(32)33-4)18-8-6-5-7-9-18/h5-9,16-17,19-20,23,25-26H,10-15H2,1-4H3,(H,29,30)/t16-,17-,19+,20+,23?,25-,26-,27+,28?/m1/s1
• InChIKey: CMDVSEUMPNJWPP-PEQVKCEESA-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-methoxy-2-oxo-1-phenylethyl)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-methoxy-2-oxo-1-phenylethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164268899
• PubChem CID: 44713138

CALCULATED PROPERTIES

• Acid pKa: 11.678455
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0812936
• LogD (pH = 7.4): 4.0812736
• Log P: 4.081294
• Molar Refractivity: 131.8846 cm^3
• Polarizability: 53.54905 Å^3
• Polar Surface Area: 118.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds