[(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

C57H77N3O14 — CID 154164393

IUPAC[(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
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OCC(=O)OC(C)(C)C)[C@H](OCC(=O)OC(C)(C)C)[C@H]1OC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C57H77N3O14/c1-8-9-10-11-12-13-14-15-16-17-18-19-29-36-45(70-53(64)42-32-25-21-26-33-42)44(59-60-58)37-69-55-51(72-54(65)43-34-27-22-28-35-43)50(67-40-48(62)74-57(5,6)7)49(66-39-47(61)73-56(2,3)4)46(71-55)38-68-52(63)41-30-23-20-24-31-41/h20-36,44-46,49-51,55H,8-19,37-40H2,1-7H3/t44-,45+,46+,49-,50-,51+,55+/m0/s1
InChIKeyJYNXXCZKCBPXES-QNUTVMJMSA-N
MW1028.25 g/mol
LogP11.43
Rot. Bonds31

About [(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

[(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 (PubChem CID 154164393) has the molecular formula C57H77N3O14 and a molecular weight of 1028.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154164393
Molecular FormulaC57H77N3O14
Molecular Weight1028.25 g/mol
Exact Mass1027.54
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OCC(=O)OC(C)(C)C)[C@H](OCC(=O)OC(C)(C)C)[C@H]1OC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C57H77N3O14/c1-8-9-10-11-12-13-14-15-16-17-18-19-29-36-45(70-53(64)42-32-25-21-26-33-42)44(59-60-58)37-69-55-51(72-54(65)43-34-27-22-28-35-43)50(67-40-48(62)74-57(5,6)7)49(66-39-47(61)73-56(2,3)4)46(71-55)38-68-52(63)41-30-23-20-24-31-41/h20-36,44-46,49-51,55H,8-19,37-40H2,1-7H3/t44-,45+,46+,49-,50-,51+,55+/m0/s1
InChIKeyJYNXXCZKCBPXES-QNUTVMJMSA-N
XLogP11.43
TPSA217.18 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.25
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56612809
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 56647055
[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 162404224
[(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-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate
CID 11355364
[(E,2S,3R)-2-azido-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10818216
[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202502
[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
CID 56626157
[(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,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
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OCC(=O)OC(C)(C)C)[C@H](OCC(=O)OC(C)(C)C)[C@H]1OC(=O)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(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?
The InChIKey is JYNXXCZKCBPXES-QNUTVMJMSA-N. The full InChI is InChI=1S/C57H77N3O14/c1-8-9-10-11-12-13-14-15-16-17-18-19-29-36-45(70-53(64)42-32-25-21-26-33-42)44(59-60-58)37-69-55-51(72-54(65)43-34-27-22-28-35-43)50(67-40-48(62)74-57(5,6)7)49(66-39-47(61)73-56(2,3)4)46(71-55)38-68-52(63)41-30-23-20-24-31-41/h20-36,44-46,49-51,55H,8-19,37-40H2,1-7H3/t44-,45+,46+,49-,50-,51+,55+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1028.25 g/mol, XLogP of 11.43, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154164393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).