[(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

C66H97NO15S — CID 10772644

IUPAC[(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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C66H97NO15S/c1-6-8-10-12-14-16-18-20-22-24-26-28-39-47-55(78-61(69)51-41-33-30-34-42-51)54(67-57(68)48-40-29-27-25-23-21-19-17-15-13-11-9-7-2)49-76-64-60(81-63(71)53-45-37-32-38-46-53)59(80-62(70)52-43-35-31-36-44-52)58(82-83(73,74)75)56(79-64)50-77-65(72)66(3,4)5/h30-39,41-47,54-56,58-60,64H,6-29,40,48-50H2,1-5H3,(H,67,68)(H,73,74,75)/b47-39+/t54-,55+,56+,58-,59-,60+,64+/m0/s1
InChIKeyZQQCBDUNNOKGCP-SKHKHBPDSA-N
MW1176.56 g/mol
LogP14.41
Rot. Bonds42

About [(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

[(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 (PubChem CID 10772644) has the molecular formula C66H97NO15S and a molecular weight of 1176.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10772644
Molecular FormulaC66H97NO15S
Molecular Weight1176.56 g/mol
Exact Mass1175.66
IUPAC Name[(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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C66H97NO15S/c1-6-8-10-12-14-16-18-20-22-24-26-28-39-47-55(78-61(69)51-41-33-30-34-42-51)54(67-57(68)48-40-29-27-25-23-21-19-17-15-13-11-9-7-2)49-76-64-60(81-63(71)53-45-37-32-38-46-53)59(80-62(70)52-43-35-31-36-44-52)58(82-83(73,74)75)56(79-64)50-77-65(72)66(3,4)5/h30-39,41-47,54-56,58-60,64H,6-29,40,48-50H2,1-5H3,(H,67,68)(H,73,74,75)/b47-39+/t54-,55+,56+,58-,59-,60+,64+/m0/s1
InChIKeyZQQCBDUNNOKGCP-SKHKHBPDSA-N
XLogP14.41
TPSA216.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.56
LogP ≤ 514.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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-[(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
[(E,2S,3R)-1-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-disulfooxy-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 102425732
[(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
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4E,8E,10E)-3-benzoyloxy-2-[[(2R)-2-benzoyloxyhexadecanoyl]amino]-9-methyloctadeca-4,8,10-trienoxy]oxan-2-yl]methyl benzoate
CID 45257620
[(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
[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)-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
[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate
CID 56637686

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is ZQQCBDUNNOKGCP-SKHKHBPDSA-N. The full InChI is InChI=1S/C66H97NO15S/c1-6-8-10-12-14-16-18-20-22-24-26-28-39-47-55(78-61(69)51-41-33-30-34-42-51)54(67-57(68)48-40-29-27-25-23-21-19-17-15-13-11-9-7-2)49-76-64-60(81-63(71)53-45-37-32-38-46-53)59(80-62(70)52-43-35-31-36-44-52)58(82-83(73,74)75)56(79-64)50-77-65(72)66(3,4)5/h30-39,41-47,54-56,58-60,64H,6-29,40,48-50H2,1-5H3,(H,67,68)(H,73,74,75)/b47-39+/t54-,55+,56+,58-,59-,60+,64+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1176.56 g/mol, XLogP of 14.41, 42 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10772644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).