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

• ChemBase ID: 212263
• Molecular Formular: C23H37NO7
• Molecular Mass: 439.54238
• Monoisotopic Mass: 439.25700253
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)C
• InChI: InChI=1S/C23H37NO7/c1-6-14(3)24-18(25)9-10-19(26)27-20-15(4)17-8-7-13(2)16-11-12-22(5)29-21(28-20)23(16,17)31-30-22/h13-17,20-21H,6-12H2,1-5H3,(H,24,25)/t13-,14?,15?,16+,17?,20?,21+,22?,23?/m1/s1
• InChIKey: LLEYTMCHSAVWTC-ODYDGNKYSA-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-[(butan-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-[(sec-butyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164268173
• PubChem CID: 16404356

CALCULATED PROPERTIES

• Acid pKa: 15.247006
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8168921
• LogD (pH = 7.4): 3.8168924
• Log P: 3.8168924
• Molar Refractivity: 110.3644 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

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