[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate

C52H101O10P — CID 138136413

About [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate (PubChem CID 138136413) has the molecular formula C52H101O10P and a molecular weight of 917.34 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate
• PubChem CID: 138136413
• Molecular Formula: C52H101O10P
• Molecular Weight: 917.34 g/mol
• Exact Mass: 916.71
• IUPAC Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-52(56)62-50(46-54)48-60-63(57,58)59-47-49(45-53)61-51(55)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h20,29,49-50,53-54H,3-19,21-28,30-48H2,1-2H3,(H,57,58)/b29-20-
• InChIKey: CMDBXDZEFVKVPV-BRPDVVIDSA-N
• XLogP: 15.13
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 51
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.34
LogP ≤ 5	15.13
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 [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate (CID 138136413) is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate?

The InChIKey is CMDBXDZEFVKVPV-BRPDVVIDSA-N. The full InChI is InChI=1S/C52H101O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-52(56)62-50(46-54)48-60-63(57,58)59-47-49(45-53)61-51(55)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h20,29,49-50,53-54H,3-19,21-28,30-48H2,1-2H3,(H,57,58)/b29-20-.

What are the key properties of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate?

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate has a molecular weight of 917.34 g/mol, XLogP of 15.13, 51 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 138136413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).