(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C41H74NO10P — CID 134761421

About (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134761421) has the molecular formula C41H74NO10P and a molecular weight of 772.01 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134761421
• Molecular Formula: C41H74NO10P
• Molecular Weight: 772.01 g/mol
• Exact Mass: 771.51
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12-13,15-16,18,37-38H,3-9,11,14,17,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b12-10+,15-13+,18-16+/t37-,38+/m1/s1
• InChIKey: QMNMHZRXBYTXCJ-QQESSTATSA-N
• XLogP: 10.45
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	10.45
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-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134761421) is (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is QMNMHZRXBYTXCJ-QQESSTATSA-N. The full InChI is InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12-13,15-16,18,37-38H,3-9,11,14,17,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b12-10+,15-13+,18-16+/t37-,38+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 772.01 g/mol, XLogP of 10.45, 38 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-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).