N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine

C37H53F6NO7 — CID 143824654

IUPACN-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine
SMILESC[C@@H]1CC[C@@]2(C)C(COCCN(C)CC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@H](C)CCC1C32C
InChIInChI=1S/C37H53F6NO7/c1-20-8-10-26-23(28(36(38,39)40)47-31-35(26)25(20)13-15-33(5,49-31)50-51-35)18-44(7)16-17-45-19-27-29(37(41,42)43)48-30-34(6)24(11-9-22(3)46-30)21(2)12-14-32(27,34)4/h20-22,24-26,30-31H,8-19H2,1-7H3/t20-,21-,22+,24?,25?,26+,30+,31-,32+,33?,34?,35-/m1/s1
InChIKeyVHRGNNXZZOUYME-IMEYGLBMSA-N
MW737.82 g/mol
LogP8.43
Rot. Bonds7

About N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine

N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine (PubChem CID 143824654) has the molecular formula C37H53F6NO7 and a molecular weight of 737.82 g/mol. Its IUPAC name is N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine.

Molecular Properties

Compound NameN-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine
PubChem CID143824654
Molecular FormulaC37H53F6NO7
Molecular Weight737.82 g/mol
Exact Mass737.37
IUPAC NameN-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine
SMILESC[C@@H]1CC[C@@]2(C)C(COCCN(C)CC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@H](C)CCC1C32C
InChIInChI=1S/C37H53F6NO7/c1-20-8-10-26-23(28(36(38,39)40)47-31-35(26)25(20)13-15-33(5,49-31)50-51-35)18-44(7)16-17-45-19-27-29(37(41,42)43)48-30-34(6)24(11-9-22(3)46-30)21(2)12-14-32(27,34)4/h20-22,24-26,30-31H,8-19H2,1-7H3/t20-,21-,22+,24?,25?,26+,30+,31-,32+,33?,34?,35-/m1/s1
InChIKeyVHRGNNXZZOUYME-IMEYGLBMSA-N
XLogP8.43
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.82
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine?
The IUPAC name of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine (CID 143824654) is N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine.
What is the SMILES notation for N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine?
The canonical SMILES for N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine is C[C@@H]1CC[C@@]2(C)C(COCCN(C)CC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@H](C)CCC1C32C.
What is the InChIKey of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine?
The InChIKey is VHRGNNXZZOUYME-IMEYGLBMSA-N. The full InChI is InChI=1S/C37H53F6NO7/c1-20-8-10-26-23(28(36(38,39)40)47-31-35(26)25(20)13-15-33(5,49-31)50-51-35)18-44(7)16-17-45-19-27-29(37(41,42)43)48-30-34(6)24(11-9-22(3)46-30)21(2)12-14-32(27,34)4/h20-22,24-26,30-31H,8-19H2,1-7H3/t20-,21-,22+,24?,25?,26+,30+,31-,32+,33?,34?,35-/m1/s1.
What are the key properties of N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine?
N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine has a molecular weight of 737.82 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N-methyl-2-[[(1S,5S,8R,12S)-5,8,12,14-tetramethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-en-4-yl]methoxy]ethanamine is sourced from PubChem (CID 143824654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).