(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C40H63F3O10S — CID 160515585

IUPAC(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCCCSCCCCO[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)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C40H63F3O10S/c1-24-12-14-30-26(3)36(7,48-32-37(30)28(24)16-18-34(5,46-32)50-52-37)44-20-8-10-22-54-23-11-9-21-45-39(40(41,42)43)27(4)31-15-13-25(2)29-17-19-35(6)47-33(49-39)38(29,31)53-51-35/h24-33H,8-23H2,1-7H3/t24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-/m1/s1
InChIKeyQTPLLSJEUTZPHX-IXZGXXPYSA-N
MW792.99 g/mol
LogP9.05
Rot. Bonds12

About (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 160515585) has the molecular formula C40H63F3O10S and a molecular weight of 792.99 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID160515585
Molecular FormulaC40H63F3O10S
Molecular Weight792.99 g/mol
Exact Mass792.41
IUPAC Name(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCCCSCCCCO[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)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C40H63F3O10S/c1-24-12-14-30-26(3)36(7,48-32-37(30)28(24)16-18-34(5,46-32)50-52-37)44-20-8-10-22-54-23-11-9-21-45-39(40(41,42)43)27(4)31-15-13-25(2)29-17-19-35(6)47-33(49-39)38(29,31)53-51-35/h24-33H,8-23H2,1-7H3/t24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-/m1/s1
InChIKeyQTPLLSJEUTZPHX-IXZGXXPYSA-N
XLogP9.05
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 160515585) is (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCCCSCCCCO[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)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is QTPLLSJEUTZPHX-IXZGXXPYSA-N. The full InChI is InChI=1S/C40H63F3O10S/c1-24-12-14-30-26(3)36(7,48-32-37(30)28(24)16-18-34(5,46-32)50-52-37)44-20-8-10-22-54-23-11-9-21-45-39(40(41,42)43)27(4)31-15-13-25(2)29-17-19-35(6)47-33(49-39)38(29,31)53-51-35/h24-33H,8-23H2,1-7H3/t24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 792.99 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(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]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 160515585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).