[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate

C42H70NO8P — CID 134758585

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate (PubChem CID 134758585) has the molecular formula C42H70NO8P and a molecular weight of 748.00 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 134758585
• Molecular Formula: C42H70NO8P
• Molecular Weight: 748.00 g/mol
• Exact Mass: 747.48
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C42H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10-21,40H,3-5,7,9,22-39,43H2,1-2H3,(H,46,47)/b8-6+,12-10+,13-11+,16-14+,17-15+,19-18+,21-20+
• InChIKey: PNFGAQNRHQSSRK-JEPZTUIHSA-N
• XLogP: 10.88
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.00
LogP ≤ 5	10.88
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate (CID 134758585) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is PNFGAQNRHQSSRK-JEPZTUIHSA-N. The full InChI is InChI=1S/C42H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10-21,40H,3-5,7,9,22-39,43H2,1-2H3,(H,46,47)/b8-6+,12-10+,13-11+,16-14+,17-15+,19-18+,21-20+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 748.00 g/mol, XLogP of 10.88, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 134758585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).