[(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate

C27H36FNO7 — CID 44713119

About [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate

[(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate (PubChem CID 44713119) has the molecular formula C27H36FNO7 and a molecular weight of 505.58 g/mol. Its IUPAC name is [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
• PubChem CID: 44713119
• Molecular Formula: C27H36FNO7
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCc3ccc(F)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4
• InChI: InChI=1S/C27H36FNO7/c1-16-4-9-21-17(2)24(33-25-27(21)20(16)12-14-26(3,34-25)35-36-27)32-23(31)11-10-22(30)29-15-13-18-5-7-19(28)8-6-18/h5-8,16-17,20-21,24-25H,4,9-15H2,1-3H3,(H,29,30)/t16-,17-,20+,21?,24-,25-,26+,27?/m1/s1
• InChIKey: BTRFQYMSLHUFQL-GZICKZMVSA-N
• XLogP: 4.02
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?

The IUPAC name of [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate (CID 44713119) is [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate.

What is the SMILES notation for [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?

The canonical SMILES for [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCc3ccc(F)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4.

What is the InChIKey of [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?

The InChIKey is BTRFQYMSLHUFQL-GZICKZMVSA-N. The full InChI is InChI=1S/C27H36FNO7/c1-16-4-9-21-17(2)24(33-25-27(21)20(16)12-14-26(3,34-25)35-36-27)32-23(31)11-10-22(30)29-15-13-18-5-7-19(28)8-6-18/h5-8,16-17,20-21,24-25H,4,9-15H2,1-3H3,(H,29,30)/t16-,17-,20+,21?,24-,25-,26+,27?/m1/s1.

What are the key properties of [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate?

[(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate has a molecular weight of 505.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 44713119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).