methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

C47H64F4N2O12 — CID 71727629

About methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (PubChem CID 71727629) has the molecular formula C47H64F4N2O12 and a molecular weight of 925.02 g/mol. Its IUPAC name is methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
• PubChem CID: 71727629
• Molecular Formula: C47H64F4N2O12
• Molecular Weight: 925.02 g/mol
• Exact Mass: 924.44
• IUPAC Name: methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)c1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C47H64F4N2O12/c1-23-10-12-29-25(3)34(58-42-46(29)27(23)16-18-44(5,60-42)62-64-46)9-8-20-53(41(56)37-38(50)31(48)21-32(49)39(37)51)33(40(55)52-22-36(54)57-7)14-15-35-26(4)30-13-11-24(2)28-17-19-45(6)61-43(59-35)47(28,30)65-63-45/h21,23-30,33-35,42-43H,8-20,22H2,1-7H3,(H,52,55)/t23-,24-,25-,26-,27+,28+,29+,30+,33?,34-,35-,42-,43-,44-,45-,46-,47-/m1/s1
• InChIKey: AFKGVVYRVMFJPV-XWYIYQIHSA-N
• XLogP: 7.40
• TPSA: 149.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.02
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (CID 71727629) is methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is COC(=O)CNC(=O)C(CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)c1c(F)c(F)cc(F)c1F.

What is the InChIKey of methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

The InChIKey is AFKGVVYRVMFJPV-XWYIYQIHSA-N. The full InChI is InChI=1S/C47H64F4N2O12/c1-23-10-12-29-25(3)34(58-42-46(29)27(23)16-18-44(5,60-42)62-64-46)9-8-20-53(41(56)37-38(50)31(48)21-32(49)39(37)51)33(40(55)52-22-36(54)57-7)14-15-35-26(4)30-13-11-24(2)28-17-19-45(6)61-43(59-35)47(28,30)65-63-45/h21,23-30,33-35,42-43H,8-20,22H2,1-7H3,(H,52,55)/t23-,24-,25-,26-,27+,28+,29+,30+,33?,34-,35-,42-,43-,44-,45-,46-,47-/m1/s1.

What are the key properties of methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate has a molecular weight of 925.02 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2,3,5,6-tetrafluorobenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is sourced from PubChem (CID 71727629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).