(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C41H72NO10P — CID 134732176

About (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134732176) has the molecular formula C41H72NO10P and a molecular weight of 770.00 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134732176
• Molecular Formula: C41H72NO10P
• Molecular Weight: 770.00 g/mol
• Exact Mass: 769.49
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C41H72NO10P/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/h5,7,11,13,16-19,37-38H,3-4,6,8-10,12,14-15,20-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5+,13-11+,18-16+,19-17+/t37-,38+/m1/s1
• InChIKey: GFEGQMCWQRVZEW-NDEGYVCKSA-N
• XLogP: 10.22
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.00
LogP ≤ 5	10.22
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-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134732176) is (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/CCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is GFEGQMCWQRVZEW-NDEGYVCKSA-N. The full InChI is InChI=1S/C41H72NO10P/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/h5,7,11,13,16-19,37-38H,3-4,6,8-10,12,14-15,20-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5+,13-11+,18-16+,19-17+/t37-,38+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 770.00 g/mol, XLogP of 10.22, 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-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134732176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).