N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C40H47N3O17 — CID 91135905

About N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 91135905) has the molecular formula C40H47N3O17 and a molecular weight of 841.82 g/mol. Its IUPAC name is N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

• Compound Name: N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
• PubChem CID: 91135905
• Molecular Formula: C40H47N3O17
• Molecular Weight: 841.82 g/mol
• Exact Mass: 841.29
• IUPAC Name: N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
• SMILES: CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C=NOCCCCNC(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C40H47N3O17/c1-19-12-31(47)56-26-14-22(6-8-24(19)26)53-18-30(46)41-10-4-5-11-54-42-16-28-34(49)36(51)37(52)40(58-28)60-38-29(17-44)59-39(33(35(38)50)43-21(3)45)55-23-7-9-25-20(2)13-32(48)57-27(25)15-23/h6-9,12-16,28-29,33-40,44,49-52H,4-5,10-11,17-18H2,1-3H3,(H,41,46)(H,43,45)/t28-,29-,33-,34+,35-,36+,37-,38-,39-,40+/m1/s1
• InChIKey: DJDPVYAQHIPPJF-BBUKLPCGSA-N
• XLogP: -0.35
• TPSA: 287.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.82
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?

The IUPAC name of N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 91135905) is N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

What is the SMILES notation for N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?

The canonical SMILES for N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C=NOCCCCNC(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?

The InChIKey is DJDPVYAQHIPPJF-BBUKLPCGSA-N. The full InChI is InChI=1S/C40H47N3O17/c1-19-12-31(47)56-26-14-22(6-8-24(19)26)53-18-30(46)41-10-4-5-11-54-42-16-28-34(49)36(51)37(52)40(58-28)60-38-29(17-44)59-39(33(35(38)50)43-21(3)45)55-23-7-9-25-20(2)13-32(48)57-27(25)15-23/h6-9,12-16,28-29,33-40,44,49-52H,4-5,10-11,17-18H2,1-3H3,(H,41,46)(H,43,45)/t28-,29-,33-,34+,35-,36+,37-,38-,39-,40+/m1/s1.

What are the key properties of N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?

N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 841.82 g/mol, XLogP of -0.35, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylideneamino]oxybutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 91135905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).