[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C43H78NO10P — CID 156965640

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156965640) has the molecular formula C43H78NO10P and a molecular weight of 800.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156965640
• Molecular Formula: C43H78NO10P
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.54
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C43H78NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-29-33-42(47)51-37-39(38-53-55(49,50)52-36-35-44)54-43(48)34-30-26-22-24-28-32-41(46)40(45)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,23,27,39-41,45-46H,3-10,13,16,19-22,24-26,28-38,44H2,1-2H3,(H,49,50)/b12-11-,15-14-,18-17-,27-23-/t39-,40+,41+/m1/s1
• InChIKey: ZWCSSEFCCZKWFO-WNNRIGFASA-N
• XLogP: 9.88
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156965640) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is ZWCSSEFCCZKWFO-WNNRIGFASA-N. The full InChI is InChI=1S/C43H78NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-29-33-42(47)51-37-39(38-53-55(49,50)52-36-35-44)54-43(48)34-30-26-22-24-28-32-41(46)40(45)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,23,27,39-41,45-46H,3-10,13,16,19-22,24-26,28-38,44H2,1-2H3,(H,49,50)/b12-11-,15-14-,18-17-,27-23-/t39-,40+,41+/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 800.07 g/mol, XLogP of 9.88, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156965640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).