[3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate

C62H119O11P — CID 138302691

About [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate

[3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 138302691) has the molecular formula C62H119O11P and a molecular weight of 1071.60 g/mol. Its IUPAC name is [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 138302691
• Molecular Formula: C62H119O11P
• Molecular Weight: 1071.60 g/mol
• Exact Mass: 1070.85
• IUPAC Name: [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H119O11P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h27,31,58-59,63H,4-26,28-30,32-57H2,1-3H3,(H,67,68)/b31-27-
• InChIKey: YBHBTGOBPJSSNR-QVTSOHHYSA-N
• XLogP: 18.82
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 60
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.60
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

The IUPAC name of [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (CID 138302691) is [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

The InChIKey is YBHBTGOBPJSSNR-QVTSOHHYSA-N. The full InChI is InChI=1S/C62H119O11P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h27,31,58-59,63H,4-26,28-30,32-57H2,1-3H3,(H,67,68)/b31-27-.

What are the key properties of [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

[3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 1071.60 g/mol, XLogP of 18.82, 60 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).