[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate

C90H141NO13Si2 — CID 101408752

IUPAC[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCC(C)=O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C90H141NO13Si2/c1-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-53-61-83(93)91-80(81(102-88(95)76-54-46-43-47-55-76)60-52-41-39-37-35-33-24-22-20-18-16-14-12-2)71-99-89-87(104-84(94)67-62-74(3)92)86(98-70-75-63-65-77(96-7)66-64-75)85(100-73-97-68-69-105(8,9)10)82(103-89)72-101-106(90(4,5)6,78-56-48-44-49-57-78)79-58-50-45-51-59-79/h25-26,43-52,54-60,63-66,80-82,85-87,89H,11-24,27-42,53,61-62,67-73H2,1-10H3,(H,91,93)/b26-25-,60-52+/t80-,81+,82+,85-,86-,87+,89+/m0/s1
InChIKeyLJDLMKKLMJDNNS-YLUZSHGCSA-N
MW1501.28 g/mol
LogP21.22
Rot. Bonds60

About [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate

[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate (PubChem CID 101408752) has the molecular formula C90H141NO13Si2 and a molecular weight of 1501.28 g/mol. Its IUPAC name is [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate
PubChem CID101408752
Molecular FormulaC90H141NO13Si2
Molecular Weight1501.28 g/mol
Exact Mass1499.99
IUPAC Name[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCC(C)=O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C90H141NO13Si2/c1-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-53-61-83(93)91-80(81(102-88(95)76-54-46-43-47-55-76)60-52-41-39-37-35-33-24-22-20-18-16-14-12-2)71-99-89-87(104-84(94)67-62-74(3)92)86(98-70-75-63-65-77(96-7)66-64-75)85(100-73-97-68-69-105(8,9)10)82(103-89)72-101-106(90(4,5)6,78-56-48-44-49-57-78)79-58-50-45-51-59-79/h25-26,43-52,54-60,63-66,80-82,85-87,89H,11-24,27-42,53,61-62,67-73H2,1-10H3,(H,91,93)/b26-25-,60-52+/t80-,81+,82+,85-,86-,87+,89+/m0/s1
InChIKeyLJDLMKKLMJDNNS-YLUZSHGCSA-N
XLogP21.22
TPSA163.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds60
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.28
LogP ≤ 521.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R)-1-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxy-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 154176765
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 22876206
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56629851
[(2R,3R,4R,5S,6R)-3-benzoyloxy-2-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-6-(2,2-dimethylpropanoyloxymethyl)-5-sulfooxyoxan-4-yl] benzoate
CID 10772644
[(2S,3R)-2-(hexanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56614473
[(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 22876208
[1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 54565247
[(E,2S,3R)-2-(hexadecanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10581508
[(2S,3R)-1-[[(4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 56605931
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 46896106
[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 56628263
[(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 10557489

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate (CID 101408752) is [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCC(C)=O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1.
What is the InChIKey of [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate?
The InChIKey is LJDLMKKLMJDNNS-YLUZSHGCSA-N. The full InChI is InChI=1S/C90H141NO13Si2/c1-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-53-61-83(93)91-80(81(102-88(95)76-54-46-43-47-55-76)60-52-41-39-37-35-33-24-22-20-18-16-14-12-2)71-99-89-87(104-84(94)67-62-74(3)92)86(98-70-75-63-65-77(96-7)66-64-75)85(100-73-97-68-69-105(8,9)10)82(103-89)72-101-106(90(4,5)6,78-56-48-44-49-57-78)79-58-50-45-51-59-79/h25-26,43-52,54-60,63-66,80-82,85-87,89H,11-24,27-42,53,61-62,67-73H2,1-10H3,(H,91,93)/b26-25-,60-52+/t80-,81+,82+,85-,86-,87+,89+/m0/s1.
What are the key properties of [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate?
[(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate has a molecular weight of 1501.28 g/mol, XLogP of 21.22, 60 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-1-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-5-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-en-3-yl] benzoate is sourced from PubChem (CID 101408752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).