(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-(1H-imidazol-5-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 208450
• Molecular Formular: C24H35N3O7
• Molecular Mass: 477.5506
• Monoisotopic Mass: 477.24750048
• 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)NCCc1[nH]cnc1
• Canonical SMILES: O=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)NCCc1cnc[nH]1
• InChI: InChI=1S/C24H35N3O7/c1-14-4-5-18-15(2)21(31-22-24(18)17(14)8-10-23(3,32-22)33-34-24)30-20(29)7-6-19(28)26-11-9-16-12-25-13-27-16/h12-15,17-18,21-22H,4-11H2,1-3H3,(H,25,27)(H,26,28)/t14-,15-,17+,18+,21-,22-,23+,24?/m1/s1
• InChIKey: MXXCSVDXYQVPQC-URVFFCLASA-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-(1H-imidazol-5-yl)ethyl]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-(3H-imidazol-4-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164264360
• PubChem CID: 44713109

CALCULATED PROPERTIES

• Acid pKa: 12.936179
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5788935
• LogD (pH = 7.4): 2.0434935
• Log P: 2.106951
• Molar Refractivity: 118.9833 cm^3
• Polarizability: 47.772934 Å^3
• Polar Surface Area: 121.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds