(2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C41H69FN2O24 — CID 90927067

About (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 90927067) has the molecular formula C41H69FN2O24 and a molecular weight of 992.99 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 90927067
• Molecular Formula: C41H69FN2O24
• Molecular Weight: 992.99 g/mol
• Exact Mass: 992.42
• IUPAC Name: (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCCOC1OC(CO)C(O[C@@H]2OC(C)[C@@H](O)C(O)C2F)[C@H](OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(C)=O
• InChI: InChI=1S/C41H69FN2O24/c1-17-28(53)31(56)25(42)37(62-17)65-33-23(16-47)64-38(61-12-10-8-6-5-7-9-11-24(52)60-4)27(44-19(3)49)35(33)66-39-32(57)36(30(55)22(15-46)63-39)68-41(40(58)59)13-20(50)26(43-18(2)48)34(67-41)29(54)21(51)14-45/h17,20-23,25-39,45-47,50-51,53-57H,5-16H2,1-4H3,(H,43,48)(H,44,49)(H,58,59)/t17?,20?,21?,22?,23?,25?,26-,27?,28-,29?,30+,31?,32?,33?,34?,35-,36?,37+,38?,39?,41+/m1/s1
• InChIKey: FBDZSNAOZUEEKE-FFPNGFQVSA-N
• XLogP: -5.32
• TPSA: 397.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.99
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 90927067) is (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COC(=O)CCCCCCCCOC1OC(CO)C(O[C@@H]2OC(C)[C@@H](O)C(O)C2F)[C@H](OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(C)=O.

What is the InChIKey of (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is FBDZSNAOZUEEKE-FFPNGFQVSA-N. The full InChI is InChI=1S/C41H69FN2O24/c1-17-28(53)31(56)25(42)37(62-17)65-33-23(16-47)64-38(61-12-10-8-6-5-7-9-11-24(52)60-4)27(44-19(3)49)35(33)66-39-32(57)36(30(55)22(15-46)63-39)68-41(40(58)59)13-20(50)26(43-18(2)48)34(67-41)29(54)21(51)14-45/h17,20-23,25-39,45-47,50-51,53-57H,5-16H2,1-4H3,(H,43,48)(H,44,49)(H,58,59)/t17?,20?,21?,22?,23?,25?,26-,27?,28-,29?,30+,31?,32?,33?,34?,35-,36?,37+,38?,39?,41+/m1/s1.

What are the key properties of (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 992.99 g/mol, XLogP of -5.32, 24 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 90927067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).