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

C24H31NO13 — CID 89319328

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

N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 89319328) has the molecular formula C24H31NO13 and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 89319328
• Molecular Formula: C24H31NO13
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CC(=O)NC1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)[C@@H]1O
• InChI: InChI=1S/C24H31NO13/c1-9-5-16(29)35-13-6-11(3-4-12(9)13)34-23-17(25-10(2)28)19(31)22(15(8-27)37-23)38-24-21(33)20(32)18(30)14(7-26)36-24/h3-6,14-15,17-24,26-27,30-33H,7-8H2,1-2H3,(H,25,28)/t14-,15?,17?,18-,19+,20?,21?,22+,23+,24-/m0/s1
• InChIKey: AVXSAZHHBBNZIS-GADFYBTGSA-N
• XLogP: -2.75
• TPSA: 217.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 89319328) is N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)[C@@H]1O.

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

The InChIKey is AVXSAZHHBBNZIS-GADFYBTGSA-N. The full InChI is InChI=1S/C24H31NO13/c1-9-5-16(29)35-13-6-11(3-4-12(9)13)34-23-17(25-10(2)28)19(31)22(15(8-27)37-23)38-24-21(33)20(32)18(30)14(7-26)36-24/h3-6,14-15,17-24,26-27,30-33H,7-8H2,1-2H3,(H,25,28)/t14-,15?,17?,18-,19+,20?,21?,22+,23+,24-/m0/s1.

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

N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 541.51 g/mol, XLogP of -2.75, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 89319328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).