[3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate

C73H140O17P2 — CID 138278053

About [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate

[3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 138278053) has the molecular formula C73H140O17P2 and a molecular weight of 1351.85 g/mol. Its IUPAC name is [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
• PubChem CID: 138278053
• Molecular Formula: C73H140O17P2
• Molecular Weight: 1351.85 g/mol
• Exact Mass: 1350.96
• IUPAC Name: [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C73H140O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)63-83-70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h27,31,67-69,74H,5-26,28-30,32-66H2,1-4H3,(H,79,80)(H,81,82)/b31-27-
• InChIKey: VCYZYTYDXNJQIE-QVTSOHHYSA-N
• XLogP: 21.23
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.85
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate (CID 138278053) is [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The canonical SMILES for [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The InChIKey is VCYZYTYDXNJQIE-QVTSOHHYSA-N. The full InChI is InChI=1S/C73H140O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)63-83-70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h27,31,67-69,74H,5-26,28-30,32-66H2,1-4H3,(H,79,80)(H,81,82)/b31-27-.

What are the key properties of [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

[3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 1351.85 g/mol, XLogP of 21.23, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138278053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).