[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium

C24H45N3O11P+ — CID 134171549

About [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium

[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 134171549) has the molecular formula C24H45N3O11P+ and a molecular weight of 582.61 g/mol. Its IUPAC name is [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 134171549
• Molecular Formula: C24H45N3O11P+
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.28
• IUPAC Name: [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: CC(=O)NC1C(OCCCCCNCCCCCC(=O)N2CC(O)CC2CO[P+](=O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C24H44N3O11P/c1-16(29)26-21-23(33)22(32)19(14-28)38-24(21)36-11-7-3-6-10-25-9-5-2-4-8-20(31)27-13-18(30)12-17(27)15-37-39(34)35/h17-19,21-25,28,30,32-33H,2-15H2,1H3,(H-,26,29,34,35)/p+1
• InChIKey: YJLAPJPQUSLNEW-UHFFFAOYSA-O
• XLogP: -1.10
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium (CID 134171549) is [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium is CC(=O)NC1C(OCCCCCNCCCCCC(=O)N2CC(O)CC2CO[P+](=O)O)OC(CO)C(O)C1O.

What is the InChIKey of [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is YJLAPJPQUSLNEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H44N3O11P/c1-16(29)26-21-23(33)22(32)19(14-28)38-24(21)36-11-7-3-6-10-25-9-5-2-4-8-20(31)27-13-18(30)12-17(27)15-37-39(34)35/h17-19,21-25,28,30,32-33H,2-15H2,1H3,(H-,26,29,34,35)/p+1.

What are the key properties of [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 582.61 g/mol, XLogP of -1.10, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 134171549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).