[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate

C28H39NO18 — CID 10996010

About [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10996010) has the molecular formula C28H39NO18 and a molecular weight of 677.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10996010
• Molecular Formula: C28H39NO18
• Molecular Weight: 677.61 g/mol
• Exact Mass: 677.22
• IUPAC Name: [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H39NO18/c1-12(30)29-22-23(41-16(5)34)20(9-38-13(2)31)45-27(25(22)43-18(7)36)47-28(11-40-15(4)33)26(44-19(8)37)24(42-17(6)35)21(46-28)10-39-14(3)32/h20-27H,9-11H2,1-8H3,(H,29,30)/t20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1
• InChIKey: VAAFPITYMPLCFE-JBVYEJEQSA-N
• XLogP: -1.26
• TPSA: 240.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.61
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate (CID 10996010) is [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is VAAFPITYMPLCFE-JBVYEJEQSA-N. The full InChI is InChI=1S/C28H39NO18/c1-12(30)29-22-23(41-16(5)34)20(9-38-13(2)31)45-27(25(22)43-18(7)36)47-28(11-40-15(4)33)26(44-19(8)37)24(42-17(6)35)21(46-28)10-39-14(3)32/h20-27H,9-11H2,1-8H3,(H,29,30)/t20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1.

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

[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 677.61 g/mol, XLogP of -1.26, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10996010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).