[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

C23H36N2O14 — CID 4071440

IUPAC[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCOC1OC(CO)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(O)C1NC(C)=O
InChIInChI=1S/C23H36N2O14/c1-9(27)24-16-18(32)19(14(7-26)37-22(16)33-6)39-23-17(25-10(2)28)21(36-13(5)31)20(35-12(4)30)15(38-23)8-34-11(3)29/h14-23,26,32H,7-8H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyXLIQWEWKKALGPG-UHFFFAOYSA-N
MW564.54 g/mol
LogP-2.74
Rot. Bonds10

About [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 4071440) has the molecular formula C23H36N2O14 and a molecular weight of 564.54 g/mol. Its IUPAC name is [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID4071440
Molecular FormulaC23H36N2O14
Molecular Weight564.54 g/mol
Exact Mass564.22
IUPAC Name[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCOC1OC(CO)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(O)C1NC(C)=O
InChIInChI=1S/C23H36N2O14/c1-9(27)24-16-18(32)19(14(7-26)37-22(16)33-6)39-23-17(25-10(2)28)21(36-13(5)31)20(35-12(4)30)15(38-23)8-34-11(3)29/h14-23,26,32H,7-8H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyXLIQWEWKKALGPG-UHFFFAOYSA-N
XLogP-2.74
TPSA214.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 5-2.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162945415
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 54352439
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 42644055
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
[(2R,3S,4R,5R,6R)-4,5-diacetamido-3-acetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 22215456
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 4071440) is [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is COC1OC(CO)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(O)C1NC(C)=O.
What is the InChIKey of [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is XLIQWEWKKALGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O14/c1-9(27)24-16-18(32)19(14(7-26)37-22(16)33-6)39-23-17(25-10(2)28)21(36-13(5)31)20(35-12(4)30)15(38-23)8-34-11(3)29/h14-23,26,32H,7-8H2,1-6H3,(H,24,27)(H,25,28).
What are the key properties of [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 564.54 g/mol, XLogP of -2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 4071440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).