[6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate

C42H78NO10P — CID 10101803

About [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate

[6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate (PubChem CID 10101803) has the molecular formula C42H78NO10P and a molecular weight of 788.06 g/mol. Its IUPAC name is [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate.

Molecular Properties

• Compound Name: [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate
• PubChem CID: 10101803
• Molecular Formula: C42H78NO10P
• Molecular Weight: 788.06 g/mol
• Exact Mass: 787.54
• IUPAC Name: [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate
• SMILES: C=CCOP(=O)(OCC=C)OC1C(COC)OC(O)C(NC(=O)CCCCCCCCC/C=C\CCCCCC)C1OCC[C@@H](CCCCCCC)OC
• InChI: InChI=1S/C42H78NO10P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-38(44)43-39-41(49-34-31-36(48-6)29-27-25-14-12-8-2)40(37(35-47-5)52-42(39)45)53-54(46,50-32-9-3)51-33-10-4/h9-10,17-18,36-37,39-42,45H,3-4,7-8,11-16,19-35H2,1-2,5-6H3,(H,43,44)/b18-17-/t36-,37?,39?,40?,41?,42?/m1/s1
• InChIKey: VAGKLXQESDOZTI-UMMJHKDUSA-N
• XLogP: 9.92
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.06
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate?

The IUPAC name of [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate (CID 10101803) is [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate.

What is the SMILES notation for [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate?

The canonical SMILES for [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate is C=CCOP(=O)(OCC=C)OC1C(COC)OC(O)C(NC(=O)CCCCCCCCC/C=C\CCCCCC)C1OCC[C@@H](CCCCCCC)OC.

What is the InChIKey of [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate?

The InChIKey is VAGKLXQESDOZTI-UMMJHKDUSA-N. The full InChI is InChI=1S/C42H78NO10P/c1-7-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-38(44)43-39-41(49-34-31-36(48-6)29-27-25-14-12-8-2)40(37(35-47-5)52-42(39)45)53-54(46,50-32-9-3)51-33-10-4/h9-10,17-18,36-37,39-42,45H,3-4,7-8,11-16,19-35H2,1-2,5-6H3,(H,43,44)/b18-17-/t36-,37?,39?,40?,41?,42?/m1/s1.

What are the key properties of [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate?

[6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate has a molecular weight of 788.06 g/mol, XLogP of 9.92, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate is sourced from PubChem (CID 10101803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).