[(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

C63H105NO15 — CID 154176765

IUPAC[(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
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](COCC(=O)OC(C)(C)C)[C@H](OCC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C63H105NO15/c1-11-13-15-17-19-21-23-25-27-29-31-33-38-42-52(76-60(70)50-40-36-35-37-41-50)51(64-54(67)43-39-34-32-30-28-26-24-22-20-18-16-14-12-2)44-73-61-59(75-49(4)66)58(74-48(3)65)57(72-47-56(69)79-63(8,9)10)53(77-61)45-71-46-55(68)78-62(5,6)7/h35-38,40-42,51-53,57-59,61H,11-34,39,43-47H2,1-10H3,(H,64,67)/t51-,52+,53+,57-,58-,59+,61-/m0/s1
InChIKeyYQHQSALMYGSSJS-IJNFBIGYSA-N
MW1116.52 g/mol
LogP13.13
Rot. Bonds43

About [(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

[(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 (PubChem CID 154176765) has the molecular formula C63H105NO15 and a molecular weight of 1116.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154176765
Molecular FormulaC63H105NO15
Molecular Weight1116.52 g/mol
Exact Mass1115.75
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](COCC(=O)OC(C)(C)C)[C@H](OCC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C63H105NO15/c1-11-13-15-17-19-21-23-25-27-29-31-33-38-42-52(76-60(70)50-40-36-35-37-41-50)51(64-54(67)43-39-34-32-30-28-26-24-22-20-18-16-14-12-2)44-73-61-59(75-49(4)66)58(74-48(3)65)57(72-47-56(69)79-63(8,9)10)53(77-61)45-71-46-55(68)78-62(5,6)7/h35-38,40-42,51-53,57-59,61H,11-34,39,43-47H2,1-10H3,(H,64,67)/t51-,52+,53+,57-,58-,59+,61-/m0/s1
InChIKeyYQHQSALMYGSSJS-IJNFBIGYSA-N
XLogP13.13
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.52
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze [(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 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
[(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
[(2R,3S,4S,5R,6R)-6-[(2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-5-benzoyloxy-3,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]oxan-2-yl]methyl benzoate
CID 154164393
[(E,2S,3R)-2-azido-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 86751610
[(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-[(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
[(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-[[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](COCC(=O)OC(C)(C)C)[C@H](OCC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is YQHQSALMYGSSJS-IJNFBIGYSA-N. The full InChI is InChI=1S/C63H105NO15/c1-11-13-15-17-19-21-23-25-27-29-31-33-38-42-52(76-60(70)50-40-36-35-37-41-50)51(64-54(67)43-39-34-32-30-28-26-24-22-20-18-16-14-12-2)44-73-61-59(75-49(4)66)58(74-48(3)65)57(72-47-56(69)79-63(8,9)10)53(77-61)45-71-46-55(68)78-62(5,6)7/h35-38,40-42,51-53,57-59,61H,11-34,39,43-47H2,1-10H3,(H,64,67)/t51-,52+,53+,57-,58-,59+,61-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1116.52 g/mol, XLogP of 13.13, 43 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154176765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).