[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate

C45H78NO10P — CID 138217116

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate (PubChem CID 138217116) has the molecular formula C45H78NO10P and a molecular weight of 824.09 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate
• PubChem CID: 138217116
• Molecular Formula: C45H78NO10P
• Molecular Weight: 824.09 g/mol
• Exact Mass: 823.54
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(O)C(O)CC
• InChI: InChI=1S/C45H78NO10P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-44(49)53-39-41(40-55-57(51,52)54-38-37-46)56-45(50)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-43(48)42(47)4-2/h11-14,18-19,21-22,27-28,30-31,41-43,47-48H,3-10,15-17,20,23-26,29,32-40,46H2,1-2H3,(H,51,52)/b13-11-,14-12+,21-18+,22-19+,30-27+,31-28+
• InChIKey: NCJZYRPYLFOVCJ-PEOSMMRSSA-N
• XLogP: 10.21
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.09
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate (CID 138217116) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(O)C(O)CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate?

The InChIKey is NCJZYRPYLFOVCJ-PEOSMMRSSA-N. The full InChI is InChI=1S/C45H78NO10P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-44(49)53-39-41(40-55-57(51,52)54-38-37-46)56-45(50)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-43(48)42(47)4-2/h11-14,18-19,21-22,27-28,30-31,41-43,47-48H,3-10,15-17,20,23-26,29,32-40,46H2,1-2H3,(H,51,52)/b13-11-,14-12+,21-18+,22-19+,30-27+,31-28+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate has a molecular weight of 824.09 g/mol, XLogP of 10.21, 39 rotatable bonds, 4 hydrogen bond donors, and 10 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,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138217116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).