(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C43H72NO10P — CID 134726855

About (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134726855) has the molecular formula C43H72NO10P and a molecular weight of 794.02 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134726855
• Molecular Formula: C43H72NO10P
• Molecular Weight: 794.02 g/mol
• Exact Mass: 793.49
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCC
• InChI: InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h7,9-10,12-13,15-16,18-20,23-24,39-40H,3-6,8,11,14,17,21-22,25-38,44H2,1-2H3,(H,47,48)(H,49,50)/b9-7+,12-10+,15-13+,18-16+,20-19+,24-23+/t39-,40+/m1/s1
• InChIKey: DIXCVESNHWNBEB-PMPLKDSPSA-N
• XLogP: 10.56
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	10.56
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134726855) is (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is DIXCVESNHWNBEB-PMPLKDSPSA-N. The full InChI is InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h7,9-10,12-13,15-16,18-20,23-24,39-40H,3-6,8,11,14,17,21-22,25-38,44H2,1-2H3,(H,47,48)(H,49,50)/b9-7+,12-10+,15-13+,18-16+,20-19+,24-23+/t39-,40+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 794.02 g/mol, XLogP of 10.56, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134726855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).