ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate

C56H114O7Si5 — CID 138981467

IUPACethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C[C@H](C[C@H](/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCC[C@H](CC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H114O7Si5/c1-27-47(61-68(29-3,30-4)31-5)40-37-42-50(62-66(23,24)55(13,14)15)46(6)51(63-67(25,26)56(16,17)18)43-38-41-49(60-65(21,22)54(10,11)12)45-48(59-64(19,20)53(7,8)9)39-35-33-32-34-36-44-52(57)58-28-2/h32-36,38,41,44,46-51H,27-31,37,39-40,42-43,45H2,1-26H3/b34-32+,35-33+,41-38+,44-36+/t46-,47+,48-,49+,50+,51-/m1/s1
InChIKeyCTIXOKHHGDZPPI-URLJMSDDSA-N
MW1039.95 g/mol
LogP18.11
Rot. Bonds31

About ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate

ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate (PubChem CID 138981467) has the molecular formula C56H114O7Si5 and a molecular weight of 1039.95 g/mol. Its IUPAC name is ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate
PubChem CID138981467
Molecular FormulaC56H114O7Si5
Molecular Weight1039.95 g/mol
Exact Mass1038.74
IUPAC Nameethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C[C@H](C[C@H](/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCC[C@H](CC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H114O7Si5/c1-27-47(61-68(29-3,30-4)31-5)40-37-42-50(62-66(23,24)55(13,14)15)46(6)51(63-67(25,26)56(16,17)18)43-38-41-49(60-65(21,22)54(10,11)12)45-48(59-64(19,20)53(7,8)9)39-35-33-32-34-36-44-52(57)58-28-2/h32-36,38,41,44,46-51H,27-31,37,39-40,42-43,45H2,1-26H3/b34-32+,35-33+,41-38+,44-36+/t46-,47+,48-,49+,50+,51-/m1/s1
InChIKeyCTIXOKHHGDZPPI-URLJMSDDSA-N
XLogP18.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.95
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate with MolForge

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Related Compounds

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ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
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[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
CID 11700830
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
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CID 16220704
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CID 44471285

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate (CID 138981467) is ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate is CCOC(=O)/C=C/C=C/C=C/C[C@H](C[C@H](/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCC[C@H](CC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate?
The InChIKey is CTIXOKHHGDZPPI-URLJMSDDSA-N. The full InChI is InChI=1S/C56H114O7Si5/c1-27-47(61-68(29-3,30-4)31-5)40-37-42-50(62-66(23,24)55(13,14)15)46(6)51(63-67(25,26)56(16,17)18)43-38-41-49(60-65(21,22)54(10,11)12)45-48(59-64(19,20)53(7,8)9)39-35-33-32-34-36-44-52(57)58-28-2/h32-36,38,41,44,46-51H,27-31,37,39-40,42-43,45H2,1-26H3/b34-32+,35-33+,41-38+,44-36+/t46-,47+,48-,49+,50+,51-/m1/s1.
What are the key properties of ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate?
ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate has a molecular weight of 1039.95 g/mol, XLogP of 18.11, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate is sourced from PubChem (CID 138981467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).