[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C29H39NO15 — CID 124631491

About [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 124631491) has the molecular formula C29H39NO15 and a molecular weight of 641.62 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 124631491
• Molecular Formula: C29H39NO15
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.23
• IUPAC Name: [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H39NO15/c1-14(32)30-22-25(23(37)20(11-31)43-28(22)39-12-19-9-7-6-8-10-19)45-29-27(42-18(5)36)26(41-17(4)35)24(40-16(3)34)21(44-29)13-38-15(2)33/h6-10,20-29,31,37H,11-13H2,1-5H3,(H,30,32)/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1
• InChIKey: HWDXXTUCTSBEQC-GLUHVPHZSA-N
• XLogP: -0.75
• TPSA: 211.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 124631491) is [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is HWDXXTUCTSBEQC-GLUHVPHZSA-N. The full InChI is InChI=1S/C29H39NO15/c1-14(32)30-22-25(23(37)20(11-31)43-28(22)39-12-19-9-7-6-8-10-19)45-29-27(42-18(5)36)26(41-17(4)35)24(40-16(3)34)21(44-29)13-38-15(2)33/h6-10,20-29,31,37H,11-13H2,1-5H3,(H,30,32)/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 641.62 g/mol, XLogP of -0.75, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124631491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).