2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid

C38H53F6NO10 — CID 88937136

About 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid

2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid (PubChem CID 88937136) has the molecular formula C38H53F6NO10 and a molecular weight of 797.83 g/mol. Its IUPAC name is 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid
• PubChem CID: 88937136
• Molecular Formula: C38H53F6NO10
• Molecular Weight: 797.83 g/mol
• Exact Mass: 797.36
• IUPAC Name: 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCCCN(CC(=O)O)CC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46O5)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C38H53F6NO10/c1-20-9-11-27-23(29(37(39,40)41)49-30-34(27)24(20)12-14-32(4,50-30)53-34)18-45(19-28(46)47)16-6-7-17-48-36(38(42,43)44)22(3)26-10-8-21(2)25-13-15-33(5)51-31(52-36)35(25,26)55-54-33/h20-22,24-27,30-31H,6-19H2,1-5H3,(H,46,47)/t20-,21-,22-,24+,25+,26+,27+,30-,31+,32+,33+,34-,35-,36-/m1/s1
• InChIKey: ROWADZLDUPXMFL-WQDOTXCFSA-N
• XLogP: 7.44
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.83
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid?

The IUPAC name of 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid (CID 88937136) is 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid?

The canonical SMILES for 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCCCN(CC(=O)O)CC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46O5)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid?

The InChIKey is ROWADZLDUPXMFL-WQDOTXCFSA-N. The full InChI is InChI=1S/C38H53F6NO10/c1-20-9-11-27-23(29(37(39,40)41)49-30-34(27)24(20)12-14-32(4,50-30)53-34)18-45(19-28(46)47)16-6-7-17-48-36(38(42,43)44)22(3)26-10-8-21(2)25-13-15-33(5)51-31(52-36)35(25,26)55-54-33/h20-22,24-27,30-31H,6-19H2,1-5H3,(H,46,47)/t20-,21-,22-,24+,25+,26+,27+,30-,31+,32+,33+,34-,35-,36-/m1/s1.

What are the key properties of 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid?

2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid has a molecular weight of 797.83 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid is sourced from PubChem (CID 88937136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).