[(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

C54H85NO15S2 — CID 102425732

IUPAC[(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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H85NO15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-46(66-52(57)43-35-29-27-30-36-43)45(55-48(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-54-51(70-72(61,62)63)50(69-71(58,59)60)49-47(67-54)42-65-53(68-49)44-37-31-28-32-38-44/h27-33,35-39,45-47,49-51,53-54H,3-26,34,40-42H2,1-2H3,(H,55,56)(H,58,59,60)(H,61,62,63)/b39-33+/t45-,46+,47+,49-,50-,51+,53?,54+/m0/s1
InChIKeyOZFJHBBNMABJDZ-XXUSKZKHSA-N
MW1052.40 g/mol
LogP11.67
Rot. Bonds39

About [(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

[(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 (PubChem CID 102425732) has the molecular formula C54H85NO15S2 and a molecular weight of 1052.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102425732
Molecular FormulaC54H85NO15S2
Molecular Weight1052.40 g/mol
Exact Mass1051.54
IUPAC Name[(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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H85NO15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-46(66-52(57)43-35-29-27-30-36-43)45(55-48(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-54-51(70-72(61,62)63)50(69-71(58,59)60)49-47(67-54)42-65-53(68-49)44-37-31-28-32-38-44/h27-33,35-39,45-47,49-51,53-54H,3-26,34,40-42H2,1-2H3,(H,55,56)(H,58,59,60)(H,61,62,63)/b39-33+/t45-,46+,47+,49-,50-,51+,53?,54+/m0/s1
InChIKeyOZFJHBBNMABJDZ-XXUSKZKHSA-N
XLogP11.67
TPSA219.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.40
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609
[(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
[(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,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
[(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
[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate
CID 11083559
[(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
[(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is OZFJHBBNMABJDZ-XXUSKZKHSA-N. The full InChI is InChI=1S/C54H85NO15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-46(66-52(57)43-35-29-27-30-36-43)45(55-48(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-54-51(70-72(61,62)63)50(69-71(58,59)60)49-47(67-54)42-65-53(68-49)44-37-31-28-32-38-44/h27-33,35-39,45-47,49-51,53-54H,3-26,34,40-42H2,1-2H3,(H,55,56)(H,58,59,60)(H,61,62,63)/b39-33+/t45-,46+,47+,49-,50-,51+,53?,54+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1052.40 g/mol, XLogP of 11.67, 39 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102425732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).