N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C25H32N2O13 — CID 59721117

About N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 59721117) has the molecular formula C25H32N2O13 and a molecular weight of 568.53 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 59721117
• Molecular Formula: C25H32N2O13
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CON=C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](Oc3ccc4c(C)cc(=O)oc4c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H32N2O13/c1-10-6-17(30)37-14-7-12(4-5-13(10)14)36-24-18(27-11(2)29)20(32)23(16(9-28)39-24)40-25-22(34)21(33)19(31)15(38-25)8-26-35-3/h4-8,15-16,18-25,28,31-34H,9H2,1-3H3,(H,27,29)/t15-,16-,18-,19+,20-,21+,22-,23-,24-,25+/m1/s1
• InChIKey: SZJDIGNOMLPYPM-PJAGAPIMSA-N
• XLogP: -2.11
• TPSA: 218.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 59721117) is N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CON=C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](Oc3ccc4c(C)cc(=O)oc4c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is SZJDIGNOMLPYPM-PJAGAPIMSA-N. The full InChI is InChI=1S/C25H32N2O13/c1-10-6-17(30)37-14-7-12(4-5-13(10)14)36-24-18(27-11(2)29)20(32)23(16(9-28)39-24)40-25-22(34)21(33)19(31)15(38-25)8-26-35-3/h4-8,15-16,18-25,28,31-34H,9H2,1-3H3,(H,27,29)/t15-,16-,18-,19+,20-,21+,22-,23-,24-,25+/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 568.53 g/mol, XLogP of -2.11, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxyiminomethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 59721117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).