N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide

C39H58N2O15 — CID 11650745

About N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide

N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide (PubChem CID 11650745) has the molecular formula C39H58N2O15 and a molecular weight of 794.89 g/mol. Its IUPAC name is N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide
• PubChem CID: 11650745
• Molecular Formula: C39H58N2O15
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.38
• IUPAC Name: N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](NC(=O)c3ccc4ccccc4c3)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C39H58N2O15/c1-4-5-6-7-8-11-16-51-38-34(49)33(48)30(45)26(55-38)19-52-39-35(56-37-28(40-21(3)43)31(46)29(44)25(18-42)54-37)32(47)27(20(2)53-39)41-36(50)24-15-14-22-12-9-10-13-23(22)17-24/h9-10,12-15,17,20,25-35,37-39,42,44-49H,4-8,11,16,18-19H2,1-3H3,(H,40,43)(H,41,50)/t20-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,37+,38-,39+/m1/s1
• InChIKey: WZYPFXFDNSPVJY-CQMMWBIVSA-N
• XLogP: -0.43
• TPSA: 255.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide (CID 11650745) is N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide is CCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](NC(=O)c3ccc4ccccc4c3)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide?

The InChIKey is WZYPFXFDNSPVJY-CQMMWBIVSA-N. The full InChI is InChI=1S/C39H58N2O15/c1-4-5-6-7-8-11-16-51-38-34(49)33(48)30(45)26(55-38)19-52-39-35(56-37-28(40-21(3)43)31(46)29(44)25(18-42)54-37)32(47)27(20(2)53-39)41-36(50)24-15-14-22-12-9-10-13-23(22)17-24/h9-10,12-15,17,20,25-35,37-39,42,44-49H,4-8,11,16,18-19H2,1-3H3,(H,40,43)(H,41,50)/t20-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,37+,38-,39+/m1/s1.

What are the key properties of N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide?

N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide has a molecular weight of 794.89 g/mol, XLogP of -0.43, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 11650745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).