2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid

C38H58F3NO12 — CID 162139633

IUPAC2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(CCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C38H58F3NO12/c1-21-8-10-27-23(3)34(7,49-30-35(27)25(21)12-14-32(5,47-30)51-53-35)45-18-16-42(20-29(43)44)17-19-46-37(38(39,40)41)24(4)28-11-9-22(2)26-13-15-33(6)48-31(50-37)36(26,28)54-52-33/h21-28,30-31H,8-20H2,1-7H3,(H,43,44)/t21-,22-,23-,24-,25+,26+,27+,28+,30+,31+,32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyLHUMYHWLPIHMQU-CCTMXYKKSA-N
MW777.87 g/mol
LogP6.14
Rot. Bonds10

About 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid

2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid (PubChem CID 162139633) has the molecular formula C38H58F3NO12 and a molecular weight of 777.87 g/mol. Its IUPAC name is 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid
PubChem CID162139633
Molecular FormulaC38H58F3NO12
Molecular Weight777.87 g/mol
Exact Mass777.39
IUPAC Name2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(CCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C38H58F3NO12/c1-21-8-10-27-23(3)34(7,49-30-35(27)25(21)12-14-32(5,47-30)51-53-35)45-18-16-42(20-29(43)44)17-19-46-37(38(39,40)41)24(4)28-11-9-22(2)26-13-15-33(6)48-31(50-37)36(26,28)54-52-33/h21-28,30-31H,8-20H2,1-7H3,(H,43,44)/t21-,22-,23-,24-,25+,26+,27+,28+,30+,31+,32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyLHUMYHWLPIHMQU-CCTMXYKKSA-N
XLogP6.14
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.87
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid (CID 162139633) is 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid is C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(CCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid?
The InChIKey is LHUMYHWLPIHMQU-CCTMXYKKSA-N. The full InChI is InChI=1S/C38H58F3NO12/c1-21-8-10-27-23(3)34(7,49-30-35(27)25(21)12-14-32(5,47-30)51-53-35)45-18-16-42(20-29(43)44)17-19-46-37(38(39,40)41)24(4)28-11-9-22(2)26-13-15-33(6)48-31(50-37)36(26,28)54-52-33/h21-28,30-31H,8-20H2,1-7H3,(H,43,44)/t21-,22-,23-,24-,25+,26+,27+,28+,30+,31+,32-,33-,34+,35-,36-,37-/m1/s1.
What are the key properties of 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid?
2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid has a molecular weight of 777.87 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl-[2-[[(1R,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]ethyl]amino]acetic acid is sourced from PubChem (CID 162139633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).