[(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

C43H69N3O12 — CID 86751610

IUPAC[(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
SMILESCCCCCCCCCCCCC/C=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](O)[C@H]1O)N=[N+]=[N-]
InChIInChI=1S/C43H69N3O12/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(55-40(51)31-24-21-20-22-25-31)32(45-46-44)27-54-41-38(50)37(49)39(53-30-36(48)58-43(5,6)7)34(56-41)28-52-29-35(47)57-42(2,3)4/h20-26,32-34,37-39,41,49-50H,8-19,27-30H2,1-7H3/b26-23+/t32-,33+,34+,37+,38+,39-,41+/m0/s1
InChIKeyNPBSEYDWBQHBPY-ZNNNSZLTSA-N
MW820.03 g/mol
LogP7.70
Rot. Bonds27

About [(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

[(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 (PubChem CID 86751610) has the molecular formula C43H69N3O12 and a molecular weight of 820.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86751610
Molecular FormulaC43H69N3O12
Molecular Weight820.03 g/mol
Exact Mass819.49
IUPAC Name[(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
SMILESCCCCCCCCCCCCC/C=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](O)[C@H]1O)N=[N+]=[N-]
InChIInChI=1S/C43H69N3O12/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(55-40(51)31-24-21-20-22-25-31)32(45-46-44)27-54-41-38(50)37(49)39(53-30-36(48)58-43(5,6)7)34(56-41)28-52-29-35(47)57-42(2,3)4/h20-26,32-34,37-39,41,49-50H,8-19,27-30H2,1-7H3/b26-23+/t32-,33+,34+,37+,38+,39-,41+/m0/s1
InChIKeyNPBSEYDWBQHBPY-ZNNNSZLTSA-N
XLogP7.70
TPSA205.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 [(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 with MolForge

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Related Compounds

[(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,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10818216
[(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
[(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
[(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
[(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
[(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
[(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
[(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
[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
CID 152761516
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate
CID 45258619

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCC/C=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](O)[C@H]1O)N=[N+]=[N-].
What is the InChIKey of [(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?
The InChIKey is NPBSEYDWBQHBPY-ZNNNSZLTSA-N. The full InChI is InChI=1S/C43H69N3O12/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(55-40(51)31-24-21-20-22-25-31)32(45-46-44)27-54-41-38(50)37(49)39(53-30-36(48)58-43(5,6)7)34(56-41)28-52-29-35(47)57-42(2,3)4/h20-26,32-34,37-39,41,49-50H,8-19,27-30H2,1-7H3/b26-23+/t32-,33+,34+,37+,38+,39-,41+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 820.03 g/mol, XLogP of 7.70, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86751610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).