(2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C47H70NO10P — CID 134764826

About (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134764826) has the molecular formula C47H70NO10P and a molecular weight of 840.05 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134764826
• Molecular Formula: C47H70NO10P
• Molecular Weight: 840.05 g/mol
• Exact Mass: 839.47
• IUPAC Name: (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C47H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-24,26-29,31,33,43-44H,3-4,9,15,19,22,25,30,32,34-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-27+,29-26+,33-31+/t43?,44-/m1/s1
• InChIKey: RQTHQBWSBHKAOL-XUFCHYFPSA-N
• XLogP: 11.00
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.05
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134764826) is (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RQTHQBWSBHKAOL-XUFCHYFPSA-N. The full InChI is InChI=1S/C47H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-24,26-29,31,33,43-44H,3-4,9,15,19,22,25,30,32,34-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-27+,29-26+,33-31+/t43?,44-/m1/s1.

What are the key properties of (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 840.05 g/mol, XLogP of 11.00, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134764826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).