[(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H82NO9P — CID 156990148

About [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990148) has the molecular formula C47H82NO9P and a molecular weight of 836.14 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990148
• Molecular Formula: C47H82NO9P
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.57
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H82NO9P/c1-6-8-10-11-12-13-14-15-16-21-24-27-30-34-38-47(50)56-43(42-55-58(51,52)54-40-39-48(3,4)5)41-53-46(49)37-33-29-26-23-20-18-17-19-22-25-28-32-36-45-44(57-45)35-31-9-7-2/h9,18-20,22,26,28-29,31-32,43-45H,6-8,10-17,21,23-25,27,30,33-42H2,1-5H3/b20-18-,22-19-,29-26-,31-9-,32-28-/t43-,44?,45?/m1/s1
• InChIKey: SDZQDYRJIYAVIL-VBYFODTQSA-N
• XLogP: 11.21
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990148) is [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SDZQDYRJIYAVIL-VBYFODTQSA-N. The full InChI is InChI=1S/C47H82NO9P/c1-6-8-10-11-12-13-14-15-16-21-24-27-30-34-38-47(50)56-43(42-55-58(51,52)54-40-39-48(3,4)5)41-53-46(49)37-33-29-26-23-20-18-17-19-22-25-28-32-36-45-44(57-45)35-31-9-7-2/h9,18-20,22,26,28-29,31-32,43-45H,6-8,10-17,21,23-25,27,30,33-42H2,1-5H3/b20-18-,22-19-,29-26-,31-9-,32-28-/t43-,44?,45?/m1/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 836.14 g/mol, XLogP of 11.21, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).