2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide

C48H93NO9 — CID 70679091

About 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide

2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide (PubChem CID 70679091) has the molecular formula C48H93NO9 and a molecular weight of 828.27 g/mol. Its IUPAC name is 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide
• PubChem CID: 70679091
• Molecular Formula: C48H93NO9
• Molecular Weight: 828.27 g/mol
• Exact Mass: 827.69
• IUPAC Name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
• InChI: InChI=1S/C48H93NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-29-26-24-21-22-25-28-31-34-39(2)3/h32,35,39-46,48,50-55H,4-31,33-34,36-38H2,1-3H3,(H,49,56)/b35-32+/t40-,41+,42?,43+,44+,45-,46+,48+/m0/s1
• InChIKey: CXCZMCIMDNFMSO-HUPAPQMDSA-N
• XLogP: 9.33
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.27
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide?

The IUPAC name of 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide (CID 70679091) is 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide.

What is the SMILES notation for 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide?

The canonical SMILES for 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C.

What is the InChIKey of 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide?

The InChIKey is CXCZMCIMDNFMSO-HUPAPQMDSA-N. The full InChI is InChI=1S/C48H93NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-29-26-24-21-22-25-28-31-34-39(2)3/h32,35,39-46,48,50-55H,4-31,33-34,36-38H2,1-3H3,(H,49,56)/b35-32+/t40-,41+,42?,43+,44+,45-,46+,48+/m0/s1.

What are the key properties of 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide?

2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide has a molecular weight of 828.27 g/mol, XLogP of 9.33, 40 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide is sourced from PubChem (CID 70679091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).