N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide

C40H33NO9 — CID 59341758

About N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide

N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide (PubChem CID 59341758) has the molecular formula C40H33NO9 and a molecular weight of 671.70 g/mol. Its IUPAC name is N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide
• PubChem CID: 59341758
• Molecular Formula: C40H33NO9
• Molecular Weight: 671.70 g/mol
• Exact Mass: 671.22
• IUPAC Name: N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CC1CCCC1
• InChI: InChI=1S/C40H33NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35(44)41-32(36(45)33(43)28-31-25-23-24-26-31)30-49-40-39(48)38(47)37(46)34(29-42)50-40/h31-34,36-40,42-43,45-48H,23-26,28-30H2,1H3,(H,41,44)/t32-,33+,34?,36-,37?,38?,39?,40?/m0/s1
• InChIKey: LUKGVEDZGBXFRD-PKCSCDSPSA-N
• XLogP: -2.35
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.70
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide?

The IUPAC name of N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide (CID 59341758) is N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide.

What is the SMILES notation for N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide?

The canonical SMILES for N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CC1CCCC1.

What is the InChIKey of N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide?

The InChIKey is LUKGVEDZGBXFRD-PKCSCDSPSA-N. The full InChI is InChI=1S/C40H33NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35(44)41-32(36(45)33(43)28-31-25-23-24-26-31)30-49-40-39(48)38(47)37(46)34(29-42)50-40/h31-34,36-40,42-43,45-48H,23-26,28-30H2,1H3,(H,41,44)/t32-,33+,34?,36-,37?,38?,39?,40?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide?

N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide has a molecular weight of 671.70 g/mol, XLogP of -2.35, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-5-cyclopentyl-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide is sourced from PubChem (CID 59341758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).