[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate

C26H36FNO16 — CID 10875954

About [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate (PubChem CID 10875954) has the molecular formula C26H36FNO16 and a molecular weight of 637.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate
• PubChem CID: 10875954
• Molecular Formula: C26H36FNO16
• Molecular Weight: 637.56 g/mol
• Exact Mass: 637.20
• IUPAC Name: [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](F)C(OC(C)=O)O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H36FNO16/c1-10(29)28-20-24(40-15(6)34)22(38-13(4)32)18(9-37-12(3)31)43-26(20)44-21-17(8-36-11(2)30)42-25(41-16(7)35)19(27)23(21)39-14(5)33/h17-26H,8-9H2,1-7H3,(H,28,29)/t17-,18-,19-,20-,21-,22-,23-,24-,25?,26+/m1/s1
• InChIKey: UQVIKPLULLMAJX-VRPAFYEKSA-N
• XLogP: -0.85
• TPSA: 214.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate (CID 10875954) is [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](F)C(OC(C)=O)O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate?

The InChIKey is UQVIKPLULLMAJX-VRPAFYEKSA-N. The full InChI is InChI=1S/C26H36FNO16/c1-10(29)28-20-24(40-15(6)34)22(38-13(4)32)18(9-37-12(3)31)43-26(20)44-21-17(8-36-11(2)30)42-25(41-16(7)35)19(27)23(21)39-14(5)33/h17-26H,8-9H2,1-7H3,(H,28,29)/t17-,18-,19-,20-,21-,22-,23-,24-,25?,26+/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate has a molecular weight of 637.56 g/mol, XLogP of -0.85, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 10875954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).