[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate

C32H63NO9 — CID 164829615

About [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate

[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate (PubChem CID 164829615) has the molecular formula C32H63NO9 and a molecular weight of 605.85 g/mol. Its IUPAC name is [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
• PubChem CID: 164829615
• Molecular Formula: C32H63NO9
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.45
• IUPAC Name: [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
• SMILES: CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@@H](N)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(41-27(35)21-19-16-8-6-4-2)28(36)24(33)23-40-32-31(39)30(38)29(37)26(22-34)42-32/h24-26,28-32,34,36-39H,3-23,33H2,1-2H3/t24-,25+,26?,28-,29-,30-,31?,32-/m0/s1
• InChIKey: AXIKAJXLMZRRGY-MVPLXUPCSA-N
• XLogP: 3.85
• TPSA: 171.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

The IUPAC name of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate (CID 164829615) is [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate.

What is the SMILES notation for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

The canonical SMILES for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate is CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@@H](N)CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O.

What is the InChIKey of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

The InChIKey is AXIKAJXLMZRRGY-MVPLXUPCSA-N. The full InChI is InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(41-27(35)21-19-16-8-6-4-2)28(36)24(33)23-40-32-31(39)30(38)29(37)26(22-34)42-32/h24-26,28-32,34,36-39H,3-23,33H2,1-2H3/t24-,25+,26?,28-,29-,30-,31?,32-/m0/s1.

What are the key properties of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate?

[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate has a molecular weight of 605.85 g/mol, XLogP of 3.85, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate is sourced from PubChem (CID 164829615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).