(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]propanoate

• ChemBase ID: 211811
• Molecular Formular: C23H37NO8
• Molecular Mass: 455.54178
• Monoisotopic Mass: 455.25191715
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)(C)C
• InChI: InChI=1S/C23H37NO8/c1-13-6-7-16-14(2)19(28-18(27)9-8-17(26)24-21(3,4)12-25)29-20-23(16)15(13)10-11-22(5,30-20)31-32-23/h13-16,19-20,25H,6-12H2,1-5H3,(H,24,26)/t13-,14?,15+,16?,19?,20+,22?,23?/m1/s1
• InChIKey: JQUKZDZVFSIJPC-IFHAOTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]propanoate
• IUPAC Traditional name: (4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164267721
• PubChem CID: 16404087

CALCULATED PROPERTIES

• Acid pKa: 14.567513
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5280366
• LogD (pH = 7.4): 2.5280368
• Log P: 2.5280368
• Molar Refractivity: 112.0223 cm^3
• Polarizability: 45.674797 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds