N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

C29H53N3O16 — CID 22806755

About N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 22806755) has the molecular formula C29H53N3O16 and a molecular weight of 699.75 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 22806755
• Molecular Formula: C29H53N3O16
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.34
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCCCC(=O)NN)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H53N3O16/c1-13-19(37)21(39)23(41)28(44-13)47-25-16(12-34)46-27(43-10-8-6-4-3-5-7-9-17(36)32-30)18(31-14(2)35)26(25)48-29-24(42)22(40)20(38)15(11-33)45-29/h13,15-16,18-29,33-34,37-42H,3-12,30H2,1-2H3,(H,31,35)(H,32,36)/t13-,15+,16+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27+,28-,29-/m0/s1
• InChIKey: RXSZTKCFSKYENO-WAYWWFLGSA-N
• XLogP: -4.66
• TPSA: 301.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CID 22806755) is N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OCCCCCCCCC(=O)NN)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is RXSZTKCFSKYENO-WAYWWFLGSA-N. The full InChI is InChI=1S/C29H53N3O16/c1-13-19(37)21(39)23(41)28(44-13)47-25-16(12-34)46-27(43-10-8-6-4-3-5-7-9-17(36)32-30)18(31-14(2)35)26(25)48-29-24(42)22(40)20(38)15(11-33)45-29/h13,15-16,18-29,33-34,37-42H,3-12,30H2,1-2H3,(H,31,35)(H,32,36)/t13-,15+,16+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27+,28-,29-/m0/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 699.75 g/mol, XLogP of -4.66, 17 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2-(9-hydrazinyl-9-oxononoxy)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 22806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).