dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium

C57H76NO21P — CID 10843868

About dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium

dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium (PubChem CID 10843868) has the molecular formula C57H76NO21P and a molecular weight of 1142.19 g/mol. Its IUPAC name is dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium.

Molecular Properties

• Compound Name: dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium
• PubChem CID: 10843868
• Molecular Formula: C57H76NO21P
• Molecular Weight: 1142.19 g/mol
• Exact Mass: 1141.46
• IUPAC Name: dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium
• SMILES: C=CCCCCCCCCOP(=O)([O-])O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC[NH+](CC)CC
• InChI: InChI=1S/C51H61O21P.C6H15N/c1-6-7-8-9-10-11-12-22-29-63-73(59,60)72-51-46(70-49(58)38-27-20-15-21-28-38)44(69-48(57)37-25-18-14-19-26-37)42(40(68-51)31-62-47(56)36-23-16-13-17-24-36)71-50-45(66-35(5)55)43(65-34(4)54)41(64-33(3)53)39(67-50)30-61-32(2)52;1-4-7(5-2)6-3/h6,13-21,23-28,39-46,50-51H,1,7-12,22,29-31H2,2-5H3,(H,59,60);4-6H2,1-3H3/t39-,40-,41+,42-,43+,44-,45-,46+,50+,51-;/m1./s1
• InChIKey: DRQHRODYJBAPTB-JKJCWWDCSA-N
• XLogP: 5.84
• TPSA: 274.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.19
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium?

The IUPAC name of dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium (CID 10843868) is dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium.

What is the SMILES notation for dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium?

The canonical SMILES for dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium is C=CCCCCCCCCOP(=O)([O-])O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC[NH+](CC)CC.

What is the InChIKey of dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium?

The InChIKey is DRQHRODYJBAPTB-JKJCWWDCSA-N. The full InChI is InChI=1S/C51H61O21P.C6H15N/c1-6-7-8-9-10-11-12-22-29-63-73(59,60)72-51-46(70-49(58)38-27-20-15-21-28-38)44(69-48(57)37-25-18-14-19-26-37)42(40(68-51)31-62-47(56)36-23-16-13-17-24-36)71-50-45(66-35(5)55)43(65-34(4)54)41(64-33(3)53)39(67-50)30-61-32(2)52;1-4-7(5-2)6-3/h6,13-21,23-28,39-46,50-51H,1,7-12,22,29-31H2,2-5H3,(H,59,60);4-6H2,1-3H3/t39-,40-,41+,42-,43+,44-,45-,46+,50+,51-;/m1./s1.

What are the key properties of dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium?

dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium has a molecular weight of 1142.19 g/mol, XLogP of 5.84, 29 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dec-9-enyl [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl] phosphate;triethylazanium is sourced from PubChem (CID 10843868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).