3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate

C55H115N2O19P3 — CID 162209741

About 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate

3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate (PubChem CID 162209741) has the molecular formula C55H115N2O19P3 and a molecular weight of 1201.44 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate
• PubChem CID: 162209741
• Molecular Formula: C55H115N2O19P3
• Molecular Weight: 1201.44 g/mol
• Exact Mass: 1200.73
• IUPAC Name: 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate
• SMILES: C.CC(C)CCCCCCCNC(=O)CCCCC(=O)C(C)C.CC(C)OP(=O)(O)OCCCCCCCNC(=O)CCCCC(=O)C(C)C.CC(C)OP(=O)(O)OCCCOCC(CO)COCCCOP(=O)(O)OC(C)C
• InChI: InChI=1S/C19H38NO6P.C19H37NO2.C16H36O11P2.CH4/c1-16(2)18(21)12-8-9-13-19(22)20-14-10-6-5-7-11-15-25-27(23,24)26-17(3)4;1-16(2)12-8-6-5-7-11-15-20-19(22)14-10-9-13-18(21)17(3)4;1-14(2)26-28(18,19)24-9-5-7-22-12-16(11-17)13-23-8-6-10-25-29(20,21)27-15(3)4;/h16-17H,5-15H2,1-4H3,(H,20,22)(H,23,24);16-17H,5-15H2,1-4H3,(H,20,22);14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21);1H4
• InChIKey: ZSRKWWTXAGTISS-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 298.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.44
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate?

The IUPAC name of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate (CID 162209741) is 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate.

What is the SMILES notation for 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate?

The canonical SMILES for 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate is C.CC(C)CCCCCCCNC(=O)CCCCC(=O)C(C)C.CC(C)OP(=O)(O)OCCCCCCCNC(=O)CCCCC(=O)C(C)C.CC(C)OP(=O)(O)OCCCOCC(CO)COCCCOP(=O)(O)OC(C)C.

What is the InChIKey of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate?

The InChIKey is ZSRKWWTXAGTISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO6P.C19H37NO2.C16H36O11P2.CH4/c1-16(2)18(21)12-8-9-13-19(22)20-14-10-6-5-7-11-15-25-27(23,24)26-17(3)4;1-16(2)12-8-6-5-7-11-15-20-19(22)14-10-9-13-18(21)17(3)4;1-14(2)26-28(18,19)24-9-5-7-22-12-16(11-17)13-23-8-6-10-25-29(20,21)27-15(3)4;/h16-17H,5-15H2,1-4H3,(H,20,22)(H,23,24);16-17H,5-15H2,1-4H3,(H,20,22);14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21);1H4.

What are the key properties of 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate?

3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate has a molecular weight of 1201.44 g/mol, XLogP of 12.39, 50 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(hydroxymethyl)-3-[3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropoxy]propoxy]propyl propan-2-yl hydrogen phosphate;methane;7-methyl-N-(8-methylnonyl)-6-oxooctanamide;7-[(7-methyl-6-oxooctanoyl)amino]heptyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 162209741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).