[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C45H78NO10P — CID 156987640

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156987640) has the molecular formula C45H78NO10P and a molecular weight of 824.09 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156987640
• Molecular Formula: C45H78NO10P
• Molecular Weight: 824.09 g/mol
• Exact Mass: 823.54
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C45H78NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-44(49)53-39-41(40-55-57(51,52)54-38-37-46)56-45(50)36-32-28-24-26-30-34-43(48)42(47)33-29-25-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,25,29,41-43,47-48H,3-4,6,8-10,13,16,19,22-24,26-28,30-40,46H2,1-2H3,(H,51,52)/b7-5-,12-11-,15-14-,18-17-,21-20-,29-25-/t41-,42+,43+/m1/s1
• InChIKey: HARDJIJMTVJHRC-DELQMVRLSA-N
• XLogP: 10.21
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.09
LogP ≤ 5	10.21
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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156987640) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is HARDJIJMTVJHRC-DELQMVRLSA-N. The full InChI is InChI=1S/C45H78NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-44(49)53-39-41(40-55-57(51,52)54-38-37-46)56-45(50)36-32-28-24-26-30-34-43(48)42(47)33-29-25-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,25,29,41-43,47-48H,3-4,6,8-10,13,16,19,22-24,26-28,30-40,46H2,1-2H3,(H,51,52)/b7-5-,12-11-,15-14-,18-17-,21-20-,29-25-/t41-,42+,43+/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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 824.09 g/mol, XLogP of 10.21, 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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156987640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).