[(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate

C45H82NO10P — CID 58675448

About [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate

[(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate (PubChem CID 58675448) has the molecular formula C45H82NO10P and a molecular weight of 828.12 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
• PubChem CID: 58675448
• Molecular Formula: C45H82NO10P
• Molecular Weight: 828.12 g/mol
• Exact Mass: 827.57
• IUPAC Name: [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
• SMILES: C=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](NC(=O)CCCCCCCCC/C=C\CCCCCC)C(O/C=C\C)O[C@@H]1COC
• InChI: InChI=1S/C45H82NO10P/c1-8-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-41(47)46-42-44(51-37-33-39(50-7)31-29-27-16-14-9-2)43(40(38-49-6)55-45(42)52-34-10-3)56-57(48,53-35-11-4)54-36-12-5/h10-12,19-20,34,39-40,42-45H,4-5,8-9,13-18,21-33,35-38H2,1-3,6-7H3,(H,46,47)/b20-19-,34-10-/t39-,40-,42-,43-,44-,45?/m1/s1
• InChIKey: KRLBSJZSLTYRDB-ASXCSCRISA-N
• XLogP: 11.48
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.12
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate?

The IUPAC name of [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate (CID 58675448) is [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate is C=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](NC(=O)CCCCCCCCC/C=C\CCCCCC)C(O/C=C\C)O[C@@H]1COC.

What is the InChIKey of [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate?

The InChIKey is KRLBSJZSLTYRDB-ASXCSCRISA-N. The full InChI is InChI=1S/C45H82NO10P/c1-8-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-41(47)46-42-44(51-37-33-39(50-7)31-29-27-16-14-9-2)43(40(38-49-6)55-45(42)52-34-10-3)56-57(48,53-35-11-4)54-36-12-5/h10-12,19-20,34,39-40,42-45H,4-5,8-9,13-18,21-33,35-38H2,1-3,6-7H3,(H,46,47)/b20-19-,34-10-/t39-,40-,42-,43-,44-,45?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate?

[(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate has a molecular weight of 828.12 g/mol, XLogP of 11.48, 39 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate is sourced from PubChem (CID 58675448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).