azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

C60H114NO11P — CID 131879601

About azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 131879601) has the molecular formula C60H114NO11P and a molecular weight of 1056.54 g/mol. Its IUPAC name is azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 131879601
• Molecular Formula: C60H114NO11P
• Molecular Weight: 1056.54 g/mol
• Exact Mass: 1055.81
• IUPAC Name: azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.N
• InChI: InChI=1S/C60H111O11P.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h25-30,56-57,61H,4-24,31-55H2,1-3H3,(H,65,66);1H3/b28-25-,29-26-,30-27-;/t56-,57+;/m0./s1
• InChIKey: NDPGKKOTJXOGBR-FZUAMYCASA-N
• XLogP: 17.75
• TPSA: 189.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.54
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate (CID 131879601) is azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.N.

What is the InChIKey of azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

The InChIKey is NDPGKKOTJXOGBR-FZUAMYCASA-N. The full InChI is InChI=1S/C60H111O11P.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h25-30,56-57,61H,4-24,31-55H2,1-3H3,(H,65,66);1H3/b28-25-,29-26-,30-27-;/t56-,57+;/m0./s1.

What are the key properties of azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1056.54 g/mol, XLogP of 17.75, 56 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 131879601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).