[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate

C47H85NO8 — CID 165379660

About [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate

[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 165379660) has the molecular formula C47H85NO8 and a molecular weight of 792.20 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 165379660
• Molecular Formula: C47H85NO8
• Molecular Weight: 792.20 g/mol
• Exact Mass: 791.63
• IUPAC Name: [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC1[C@H](O)O[C@H](COC(=O)CCCN(C)C)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H85NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(50)55-45-41(40-53-42(49)38-35-39-48(3)4)54-47(52)46(45)56-44(51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41,45-47,52H,5-18,23-40H2,1-4H3/b21-19-,22-20-/t41-,45+,46?,47-/m1/s1
• InChIKey: HTEUHMBXJCNGLO-JRAUCABHSA-N
• XLogP: 11.49
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.20
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate (CID 165379660) is [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1[C@H](O)O[C@H](COC(=O)CCCN(C)C)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?

The InChIKey is HTEUHMBXJCNGLO-JRAUCABHSA-N. The full InChI is InChI=1S/C47H85NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(50)55-45-41(40-53-42(49)38-35-39-48(3)4)54-47(52)46(45)56-44(51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41,45-47,52H,5-18,23-40H2,1-4H3/b21-19-,22-20-/t41-,45+,46?,47-/m1/s1.

What are the key properties of [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?

[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 792.20 g/mol, XLogP of 11.49, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165379660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).