[3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate

C48H91N2O11P — CID 154573330

About [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate

[3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate (PubChem CID 154573330) has the molecular formula C48H91N2O11P and a molecular weight of 903.23 g/mol. Its IUPAC name is [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 154573330
• Molecular Formula: C48H91N2O11P
• Molecular Weight: 903.23 g/mol
• Exact Mass: 902.64
• IUPAC Name: [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COC(=O)C(N)CCCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C48H91N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46(52)57-41-44(42-60-62(55,56)59-40-43(51)39-58-48(54)45(50)35-33-34-38-49)61-47(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,43-45,51H,3-12,17-42,49-50H2,1-2H3,(H,55,56)/b15-13-,16-14-
• InChIKey: KXVLNWHKIRGBHL-VMNXYWKNSA-N
• XLogP: 11.01
• TPSA: 206.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.23
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate (CID 154573330) is [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COC(=O)C(N)CCCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The InChIKey is KXVLNWHKIRGBHL-VMNXYWKNSA-N. The full InChI is InChI=1S/C48H91N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46(52)57-41-44(42-60-62(55,56)59-40-43(51)39-58-48(54)45(50)35-33-34-38-49)61-47(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,43-45,51H,3-12,17-42,49-50H2,1-2H3,(H,55,56)/b15-13-,16-14-.

What are the key properties of [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

[3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate has a molecular weight of 903.23 g/mol, XLogP of 11.01, 46 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(2,6-diaminohexanoyloxy)-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 154573330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).