(2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C59H86NO10P — CID 154573178

About (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 154573178) has the molecular formula C59H86NO10P and a molecular weight of 1000.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 154573178
• Molecular Formula: C59H86NO10P
• Molecular Weight: 1000.31 g/mol
• Exact Mass: 999.60
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC
• InChI: InChI=1S/C59H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-57(61)67-52-55(53-68-71(65,66)69-54-56(60)59(63)64)70-58(62)51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22-25,28-31,34-37,40-43,46-49,55-56H,3-4,6,8-9,14-15,20-21,26-27,32-33,38-39,44-45,50-54,60H2,1-2H3,(H,63,64)(H,65,66)/t55-,56+/m1/s1
• InChIKey: ZMNSDAOGWPLYMT-PLVVXOMOSA-N
• XLogP: 14.78
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.31
LogP ≤ 5	14.78
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)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 154573178) is (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is ZMNSDAOGWPLYMT-PLVVXOMOSA-N. The full InChI is InChI=1S/C59H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-57(61)67-52-55(53-68-71(65,66)69-54-56(60)59(63)64)70-58(62)51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22-25,28-31,34-37,40-43,46-49,55-56H,3-4,6,8-9,14-15,20-21,26-27,32-33,38-39,44-45,50-54,60H2,1-2H3,(H,63,64)(H,65,66)/t55-,56+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 1000.31 g/mol, XLogP of 14.78, 44 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)-3-heptacosa-3,6,9,12,15,18,21,24-octaenoyloxy-2-hexacosa-3,6,9,12,15,18,21-heptaenoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 154573178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).