(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C42H76NO10P — CID 134749055

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134749055) has the molecular formula C42H76NO10P and a molecular weight of 786.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134749055
• Molecular Formula: C42H76NO10P
• Molecular Weight: 786.04 g/mol
• Exact Mass: 785.52
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11-12,14,18,20,38-39H,3-8,10,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b11-9+,14-12+,20-18+/t38-,39+/m1/s1
• InChIKey: MDLAYGBYGYOKJT-RNMZWPLBSA-N
• XLogP: 10.84
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.04
LogP ≤ 5	10.84
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-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134749055) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MDLAYGBYGYOKJT-RNMZWPLBSA-N. The full InChI is InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11-12,14,18,20,38-39H,3-8,10,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b11-9+,14-12+,20-18+/t38-,39+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 786.04 g/mol, XLogP of 10.84, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134749055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).