(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-{[(4-fluorophenyl)methyl]carbamoyl}propanoate

• ChemBase ID: 209311
• Molecular Formular: C26H34FNO7
• Molecular Mass: 491.5490632
• Monoisotopic Mass: 491.23193065
• 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)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)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/C26H34FNO7/c1-15-4-9-20-16(2)23(32-24-26(20)19(15)12-13-25(3,33-24)34-35-26)31-22(30)11-10-21(29)28-14-17-5-7-18(27)8-6-17/h5-8,15-16,19-20,23-24H,4,9-14H2,1-3H3,(H,28,29)/t15-,16-,19+,20+,23-,24-,25+,26?/m1/s1
• InChIKey: ZSOFWGIDBCDDFY-BQGMEZNWSA-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-{[(4-fluorophenyl)methyl]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-{[(4-fluorophenyl)methyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265221
• PubChem CID: 44713114

CALCULATED PROPERTIES

• Acid pKa: 14.496826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.388162
• LogD (pH = 7.4): 4.388162
• Log P: 4.388162
• Molar Refractivity: 121.502 cm^3
• Polarizability: 48.773666 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