(2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate

C44H77NO10P- — CID 102515360

About (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate

(2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate (PubChem CID 102515360) has the molecular formula C44H77NO10P- and a molecular weight of 811.07 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
• PubChem CID: 102515360
• Molecular Formula: C44H77NO10P-
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.53
• IUPAC Name: (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41H,3-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1
• InChIKey: NNYPFOOHJLLINH-VVYHXBNCSA-M
• XLogP: 8.71
• TPSA: 178.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
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 (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate?

The IUPAC name of (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate (CID 102515360) is (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate.

What is the SMILES notation for (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate?

The canonical SMILES for (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate?

The InChIKey is NNYPFOOHJLLINH-VVYHXBNCSA-M. The full InChI is InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41H,3-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1.

What are the key properties of (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate?

(2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate has a molecular weight of 811.07 g/mol, XLogP of 8.71, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-azaniumyl-3-[[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate is sourced from PubChem (CID 102515360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).