[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

C43H76NO8P — CID 138291058

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (PubChem CID 138291058) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• PubChem CID: 138291058
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• SMILES: CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-31-33-42-41(52-42)32-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,17-18,21,23,25,27,29,32,40-42H,3-11,13,15-16,19-20,22,24,26,28,30-31,33-39,44H2,1-2H3,(H,46,47)/b14-12+,18-17-,23-21+,27-25-,32-29-
• InChIKey: WROCNLYUEJNXKT-FCZLQABGSA-N
• XLogP: 11.18
• TPSA: 129.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (CID 138291058) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The InChIKey is WROCNLYUEJNXKT-FCZLQABGSA-N. The full InChI is InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-31-33-42-41(52-42)32-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,17-18,21,23,25,27,29,32,40-42H,3-11,13,15-16,19-20,22,24,26,28,30-31,33-39,44H2,1-2H3,(H,46,47)/b14-12+,18-17-,23-21+,27-25-,32-29-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate has a molecular weight of 766.05 g/mol, XLogP of 11.18, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 138291058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).