N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide

C31H57N3O9 — CID 73388593

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide (PubChem CID 73388593) has the molecular formula C31H57N3O9 and a molecular weight of 615.81 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide
• PubChem CID: 73388593
• Molecular Formula: C31H57N3O9
• Molecular Weight: 615.81 g/mol
• Exact Mass: 615.41
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide
• SMILES: CCCCCCCCCCCn1cc([C@@H](O)[C@@H](O)[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)NC(=O)CCCCCC)cn1
• InChI: InChI=1S/C31H57N3O9/c1-3-5-7-9-10-11-12-13-15-17-34-19-22(18-32-34)26(37)27(38)23(33-25(36)16-14-8-6-4-2)21-42-31-30(41)29(40)28(39)24(20-35)43-31/h18-19,23-24,26-31,35,37-41H,3-17,20-21H2,1-2H3,(H,33,36)/t23-,24+,26+,27-,28-,29-,30+,31-/m0/s1
• InChIKey: VAAOMFNTKFLRGB-LVBSANJXSA-N
• XLogP: 2.08
• TPSA: 186.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.81
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide (CID 73388593) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide is CCCCCCCCCCCn1cc([C@@H](O)[C@@H](O)[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)NC(=O)CCCCCC)cn1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide?

The InChIKey is VAAOMFNTKFLRGB-LVBSANJXSA-N. The full InChI is InChI=1S/C31H57N3O9/c1-3-5-7-9-10-11-12-13-15-17-34-19-22(18-32-34)26(37)27(38)23(33-25(36)16-14-8-6-4-2)21-42-31-30(41)29(40)28(39)24(20-35)43-31/h18-19,23-24,26-31,35,37-41H,3-17,20-21H2,1-2H3,(H,33,36)/t23-,24+,26+,27-,28-,29-,30+,31-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide has a molecular weight of 615.81 g/mol, XLogP of 2.08, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-undecylpyrazol-4-yl)butan-2-yl]heptanamide is sourced from PubChem (CID 73388593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).