2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C47H80NO10P — CID 165192505

About 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165192505) has the molecular formula C47H80NO10P and a molecular weight of 850.13 g/mol. Its IUPAC name is 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165192505
• Molecular Formula: C47H80NO10P
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.55
• IUPAC Name: 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC/C=C\CCCCCCC)C(=O)O
• InChI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,43-44,49H,3-4,6,8-10,12,14-15,20,23,26-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-
• InChIKey: BUZUKLBYAIAVSF-RFQIHOCNSA-N
• XLogP: 11.72
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
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 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165192505) is 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC/C=C\CCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is BUZUKLBYAIAVSF-RFQIHOCNSA-N. The full InChI is InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,43-44,49H,3-4,6,8-10,12,14-15,20,23,26-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-.

What are the key properties of 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 850.13 g/mol, XLogP of 11.72, 41 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-heptadec-9-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165192505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).