(2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

C27H50NO9P — CID 78319777

About (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid (PubChem CID 78319777) has the molecular formula C27H50NO9P and a molecular weight of 563.67 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
• PubChem CID: 78319777
• Molecular Formula: C27H50NO9P
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.32
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1OCCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C27H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(29)35-22-25-24(18-17-20-34-25)37-38(32,33)36-21-23(28)27(30)31/h9-10,23-25H,2-8,11-22,28H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24-,25+/m0/s1
• InChIKey: VWKCFDZBVNFTLU-AUMIFUJISA-N
• XLogP: 5.66
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid (CID 78319777) is (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1OCCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?

The InChIKey is VWKCFDZBVNFTLU-AUMIFUJISA-N. The full InChI is InChI=1S/C27H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(29)35-22-25-24(18-17-20-34-25)37-38(32,33)36-21-23(28)27(30)31/h9-10,23-25H,2-8,11-22,28H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24-,25+/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid has a molecular weight of 563.67 g/mol, XLogP of 5.66, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 78319777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).