[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate

C45H76NO11P — CID 138241375

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate (PubChem CID 138241375) has the molecular formula C45H76NO11P and a molecular weight of 838.07 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
• PubChem CID: 138241375
• Molecular Formula: C45H76NO11P
• Molecular Weight: 838.07 g/mol
• Exact Mass: 837.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
• SMILES: CC/C=C\CC(O)C(O)/C=C/C=C\C=C\C=C\C(O)C/C=C/CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-28-34-44(50)54-38-41(39-56-58(52,53)55-37-36-46)57-45(51)35-29-23-26-31-40(47)30-25-20-18-19-21-27-33-43(49)42(48)32-24-6-4-2/h6,12-13,18-21,23-27,30,33,40-43,47-49H,3-5,7-11,14-17,22,28-29,31-32,34-39,46H2,1-2H3,(H,52,53)/b13-12-,20-18+,21-19-,24-6-,26-23+,30-25+,33-27+
• InChIKey: PZPKWMNHZWPECX-UPMUWLQGSA-N
• XLogP: 8.96
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.07
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate (CID 138241375) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate is CC/C=C\CC(O)C(O)/C=C/C=C\C=C\C=C\C(O)C/C=C/CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?

The InChIKey is PZPKWMNHZWPECX-UPMUWLQGSA-N. The full InChI is InChI=1S/C45H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-28-34-44(50)54-38-41(39-56-58(52,53)55-37-36-46)57-45(51)35-29-23-26-31-40(47)30-25-20-18-19-21-27-33-43(49)42(48)32-24-6-4-2/h6,12-13,18-21,23-27,30,33,40-43,47-49H,3-5,7-11,14-17,22,28-29,31-32,34-39,46H2,1-2H3,(H,52,53)/b13-12-,20-18+,21-19-,24-6-,26-23+,30-25+,33-27+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate has a molecular weight of 838.07 g/mol, XLogP of 8.96, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,8E,10E,12Z,14E,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate is sourced from PubChem (CID 138241375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).